(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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Related Compounds

3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid
CID 141028358
2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 170549447
(2S)-2-(4-cyanophenyl)morpholine-4-carboxylic acid
CID 66862110
3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018964
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762166
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 120581524
4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile
CID 67399007
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 146461396
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 66662384
(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672324

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).