1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid

C14H16ClFN2O3 — CID 63136853

IUPAC1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Nc2ccc(Cl)cc2F)C1
InChIInChI=1S/C14H16ClFN2O3/c1-14(12(19)20)5-2-6-18(8-14)13(21)17-11-4-3-9(15)7-10(11)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyALKVLNVQUZCBRC-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.20
Rot. Bonds2

About 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid

1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63136853) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63136853
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Nc2ccc(Cl)cc2F)C1
InChIInChI=1S/C14H16ClFN2O3/c1-14(12(19)20)5-2-6-18(8-14)13(21)17-11-4-3-9(15)7-10(11)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyALKVLNVQUZCBRC-UHFFFAOYSA-N
XLogP3.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137889
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2,6-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135920
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089952
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(2,4-dichlorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123416
N-(4-chloro-2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 17250026
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
N-(4-chloro-2-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
CID 136553187
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid (CID 63136853) is 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)Nc2ccc(Cl)cc2F)C1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is ALKVLNVQUZCBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-14(12(19)20)5-2-6-18(8-14)13(21)17-11-4-3-9(15)7-10(11)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63136853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).