1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C13H14F2N2O4 — CID 122086649

IUPAC1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c(NC(=O)N2CCC(C(=O)O)C2)cc1F
InChIInChI=1S/C13H14F2N2O4/c1-21-11-5-8(14)10(4-9(11)15)16-13(20)17-3-2-7(6-17)12(18)19/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyBVIRMXLUWZMJQL-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.91
Rot. Bonds3

About 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122086649) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122086649
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c(NC(=O)N2CCC(C(=O)O)C2)cc1F
InChIInChI=1S/C13H14F2N2O4/c1-21-11-5-8(14)10(4-9(11)15)16-13(20)17-3-2-7(6-17)12(18)19/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyBVIRMXLUWZMJQL-UHFFFAOYSA-N
XLogP1.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189
(3R)-1-[(2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120687
1-cyclopropyl-N-(2,5-difluoro-4-methoxyphenyl)piperidine-4-carboxamide
CID 126772611
1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078336
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
2-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977022
1-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089140
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122086649) is 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is COc1cc(F)c(NC(=O)N2CCC(C(=O)O)C2)cc1F.
What is the InChIKey of 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BVIRMXLUWZMJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-21-11-5-8(14)10(4-9(11)15)16-13(20)17-3-2-7(6-17)12(18)19/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122086649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).