1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid

C14H14ClF2NO3 — CID 114421364

IUPAC1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2cc(F)c(F)cc2Cl)C(C(=O)O)C1
InChIInChI=1S/C14H14ClF2NO3/c1-7-2-3-18(12(4-7)14(20)21)13(19)8-5-10(16)11(17)6-9(8)15/h5-7,12H,2-4H2,1H3,(H,20,21)
InChIKeyWUXQCDDTBRBLKA-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.94
Rot. Bonds2

About 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid

1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 114421364) has the molecular formula C14H14ClF2NO3 and a molecular weight of 317.72 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
PubChem CID114421364
Molecular FormulaC14H14ClF2NO3
Molecular Weight317.72 g/mol
Exact Mass317.06
IUPAC Name1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2cc(F)c(F)cc2Cl)C(C(=O)O)C1
InChIInChI=1S/C14H14ClF2NO3/c1-7-2-3-18(12(4-7)14(20)21)13(19)8-5-10(16)11(17)6-9(8)15/h5-7,12H,2-4H2,1H3,(H,20,21)
InChIKeyWUXQCDDTBRBLKA-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421356
1-(4-chloro-2-fluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421066
1-(4-amino-2-fluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 103871145
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
1-(3-chlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421672
1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421311
4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid
CID 114421816
1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114426059
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124689802
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124691606
(2-chloro-4,5-difluorophenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 600139

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid (CID 114421364) is 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid is CC1CCN(C(=O)c2cc(F)c(F)cc2Cl)C(C(=O)O)C1.
What is the InChIKey of 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is WUXQCDDTBRBLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO3/c1-7-2-3-18(12(4-7)14(20)21)13(19)8-5-10(16)11(17)6-9(8)15/h5-7,12H,2-4H2,1H3,(H,20,21).
What are the key properties of 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid?
1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 317.72 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114421364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).