(R)-tert-Butyl 2-ethylpyrrolidine-1-carboxylate - CAS 876617-06-0

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Product Information

Canonical SMILES
O=C(N1[C@H](CC)CCC1)OC(C)(C)C
InChI Key
JWPIUFHZDRAHKC-SECBINFHSA-N
MDL
MFCD24466674
Solubility
Soluble in Water

Safety Information

Signal Word
Warning
Precautionary Statement
P280
Hazard Statements
H302-H317

Physicochemical Properties

Num. heavy atoms
14
Num. arom. heavy atoms
0
Fraction Csp3
0.91
Num. rotatable bonds
4
Num. H-bond acceptors
2.0
Num. H-bond donors
0.0
Molar Refractivity
61.4
TPSA
29.54 Ų

Lipophilicity

Log Po/w (iLOGP)
3.06
Log Po/w (XLOGP3)
2.56
Log Po/w (WLOGP)
2.42
Log Po/w (MLOGP)
2.01
Log Po/w (SILICOS-IT)
1.61
Consensus Log Po/w
2.33

Pharmacokinetics

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 Inhibitor
No
Log Kp (skin permeation)
-5.7 cm/s

Pharmacokinetics

Lipinski
0.0
Ghose
None
Veber
0.0
Egan
0.0
Muegge
1.0
Bioavailability Score
0.55

Medicinal Chemistry

PAINS
0.0 alert
Brenk
0.0 alert: heavy_metal
Leadlikeness
No; 1 violation:MW<1.0
Synthetic Accessibility
2.52
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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