1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid

C13H14N2O2 — CID 55149332

IUPAC1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C13H14N2O2/c14-7-10-1-3-11(4-2-10)8-15-6-5-12(9-15)13(16)17/h1-4,12H,5-6,8-9H2,(H,16,17)
InChIKeyGWAVBWVDHOQVDK-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.46
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 55149332) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID55149332
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C13H14N2O2/c14-7-10-1-3-11(4-2-10)8-15-6-5-12(9-15)13(16)17/h1-4,12H,5-6,8-9H2,(H,16,17)
InChIKeyGWAVBWVDHOQVDK-UHFFFAOYSA-N
XLogP1.46
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744930
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169109303
4-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 51323129
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 55149332) is 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid is N#Cc1ccc(CN2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GWAVBWVDHOQVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-7-10-1-3-11(4-2-10)8-15-6-5-12(9-15)13(16)17/h1-4,12H,5-6,8-9H2,(H,16,17).
What are the key properties of 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55149332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).