1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C14H15N3O4 — CID 122078336

IUPAC1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C#N)cc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H15N3O4/c1-21-12-3-2-9(7-15)6-11(12)16-14(20)17-5-4-10(8-17)13(18)19/h2-3,6,10H,4-5,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyDQQMWGKORCADJC-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.51
Rot. Bonds3

About 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122078336) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122078336
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C#N)cc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H15N3O4/c1-21-12-3-2-9(7-15)6-11(12)16-14(20)17-5-4-10(8-17)13(18)19/h2-3,6,10H,4-5,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyDQQMWGKORCADJC-UHFFFAOYSA-N
XLogP1.51
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-cyano-2-methoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 49286927
N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide
CID 49286681
1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102316
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086649
N-(5-cyano-2-methoxyphenyl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 49286489
4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid
CID 154782627
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
1-[(2-chloro-5-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031412
1-N-(2,5-dimethoxyphenyl)piperidine-1,4-dicarboxamide
CID 3830798

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122078336) is 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is COc1ccc(C#N)cc1NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DQQMWGKORCADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-12-3-2-9(7-15)6-11(12)16-14(20)17-5-4-10(8-17)13(18)19/h2-3,6,10H,4-5,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122078336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).