1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid

C14H16ClFN2O4 — CID 13175256

IUPAC1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESCOc1cc(NC(=O)N2CCCCC2C(=O)O)c(F)cc1Cl
InChIInChI=1S/C14H16ClFN2O4/c1-22-12-7-10(9(16)6-8(12)15)17-14(21)18-5-3-2-4-11(18)13(19)20/h6-7,11H,2-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyNGBUUYUGJKWXAO-UHFFFAOYSA-N
MW330.74 g/mol
LogP2.96
Rot. Bonds3

About 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid

1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid (PubChem CID 13175256) has the molecular formula C14H16ClFN2O4 and a molecular weight of 330.74 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
PubChem CID13175256
Molecular FormulaC14H16ClFN2O4
Molecular Weight330.74 g/mol
Exact Mass330.08
IUPAC Name1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESCOc1cc(NC(=O)N2CCCCC2C(=O)O)c(F)cc1Cl
InChIInChI=1S/C14H16ClFN2O4/c1-22-12-7-10(9(16)6-8(12)15)17-14(21)18-5-3-2-4-11(18)13(19)20/h6-7,11H,2-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyNGBUUYUGJKWXAO-UHFFFAOYSA-N
XLogP2.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid (CID 13175256) is 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid is COc1cc(NC(=O)N2CCCCC2C(=O)O)c(F)cc1Cl.
What is the InChIKey of 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid?
The InChIKey is NGBUUYUGJKWXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O4/c1-22-12-7-10(9(16)6-8(12)15)17-14(21)18-5-3-2-4-11(18)13(19)20/h6-7,11H,2-5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid?
1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid has a molecular weight of 330.74 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 13175256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).