2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid

C13H14N2O2 — CID 174846832

IUPAC2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid
SMILESN#CCC1CCCN1c1ccccc1C(=O)O
InChIInChI=1S/C13H14N2O2/c14-8-7-10-4-3-9-15(10)12-6-2-1-5-11(12)13(16)17/h1-2,5-6,10H,3-4,7,9H2,(H,16,17)
InChIKeyDUQIIAYHJMUMMQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.27
Rot. Bonds3

About 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid

2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 174846832) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID174846832
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid
SMILESN#CCC1CCCN1c1ccccc1C(=O)O
InChIInChI=1S/C13H14N2O2/c14-8-7-10-4-3-9-15(10)12-6-2-1-5-11(12)13(16)17/h1-2,5-6,10H,3-4,7,9H2,(H,16,17)
InChIKeyDUQIIAYHJMUMMQ-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate
CID 118695790
2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 129496688
2-[2-(2-hydroxyethyl)piperidin-1-yl]benzoic acid
CID 62230001
2-[1-(2-tert-butylphenyl)piperidin-2-yl]acetonitrile
CID 117028200
2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 121201742
2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775
1-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]propan-1-one
CID 112677416
2-(cyanomethyl)pyrrolidine-1-carboxylic acid
CID 22500499
2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 117028581
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549
2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 115545034

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid (CID 174846832) is 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid is N#CCC1CCCN1c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is DUQIIAYHJMUMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-8-7-10-4-3-9-15(10)12-6-2-1-5-11(12)13(16)17/h1-2,5-6,10H,3-4,7,9H2,(H,16,17).
What are the key properties of 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid?
2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 174846832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).