1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid

C15H17ClFNO3 — CID 63133622

IUPAC1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C15H17ClFNO3/c1-15(14(20)21)6-3-7-18(9-15)13(19)8-10-11(16)4-2-5-12(10)17/h2,4-5H,3,6-9H2,1H3,(H,20,21)
InChIKeyBLGLDBGMIFUNBK-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.73
Rot. Bonds3

About 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63133622) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63133622
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C15H17ClFNO3/c1-15(14(20)21)6-3-7-18(9-15)13(19)8-10-11(16)4-2-5-12(10)17/h2,4-5H,3,6-9H2,1H3,(H,20,21)
InChIKeyBLGLDBGMIFUNBK-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid (CID 63133622) is 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is BLGLDBGMIFUNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-15(14(20)21)6-3-7-18(9-15)13(19)8-10-11(16)4-2-5-12(10)17/h2,4-5H,3,6-9H2,1H3,(H,20,21).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63133622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).