(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C13H14N2O3 — CID 170170800

IUPAC(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc([C@@H]2CN(C(=O)O)C[C@H]2CO)cc1
InChIInChI=1S/C13H14N2O3/c14-5-9-1-3-10(4-2-9)12-7-15(13(17)18)6-11(12)8-16/h1-4,11-12,16H,6-8H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyLHKFLBNWGCGKQH-RYUDHWBXSA-N
MW246.27 g/mol
LogP1.24
Rot. Bonds2

About (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 170170800) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID170170800
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc([C@@H]2CN(C(=O)O)C[C@H]2CO)cc1
InChIInChI=1S/C13H14N2O3/c14-5-9-1-3-10(4-2-9)12-7-15(13(17)18)6-11(12)8-16/h1-4,11-12,16H,6-8H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyLHKFLBNWGCGKQH-RYUDHWBXSA-N
XLogP1.24
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 170170800) is (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid is N#Cc1ccc([C@@H]2CN(C(=O)O)C[C@H]2CO)cc1.
What is the InChIKey of (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is LHKFLBNWGCGKQH-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-5-9-1-3-10(4-2-9)12-7-15(13(17)18)6-11(12)8-16/h1-4,11-12,16H,6-8H2,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170170800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).