1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C14H15N3O3 — CID 63032285

IUPAC1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc(CNC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C14H15N3O3/c15-7-10-2-1-3-11(6-10)8-16-14(20)17-5-4-12(9-17)13(18)19/h1-3,6,12H,4-5,8-9H2,(H,16,20)(H,18,19)
InChIKeyNQWCACZQMLJJRD-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.17
Rot. Bonds3

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

1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63032285) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63032285
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc(CNC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C14H15N3O3/c15-7-10-2-1-3-11(6-10)8-16-14(20)17-5-4-12(9-17)13(18)19/h1-3,6,12H,4-5,8-9H2,(H,16,20)(H,18,19)
InChIKeyNQWCACZQMLJJRD-UHFFFAOYSA-N
XLogP1.17
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
2-benzyl-N-[(3-cyanophenyl)methyl]morpholine-4-carboxamide
CID 84596545
N-[(3-cyanophenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 47249348
1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015109
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
(2R)-N-[(3-cyanophenyl)methyl]-2-(3-hydroxyphenyl)morpholine-4-carboxamide
CID 129393763
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068980
(2R)-N-[(3-cyanophenyl)methyl]-2-methyl-2-phenylmorpholine-4-carboxamide
CID 97090709
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 63032285) is 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is N#Cc1cccc(CNC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NQWCACZQMLJJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-7-10-2-1-3-11(6-10)8-16-14(20)17-5-4-12(9-17)13(18)19/h1-3,6,12H,4-5,8-9H2,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).