1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid

C15H17ClFNO3 — CID 122113095

IUPAC1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-9-2-3-11(15(20)21)8-18(9)14(19)6-10-4-5-12(17)7-13(10)16/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyYAMBXSHQYSOPRN-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.73
Rot. Bonds3

About 1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113095) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113095
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-9-2-3-11(15(20)21)8-18(9)14(19)6-10-4-5-12(17)7-13(10)16/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyYAMBXSHQYSOPRN-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-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid (CID 122113095) is 1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is YAMBXSHQYSOPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-9-2-3-11(15(20)21)8-18(9)14(19)6-10-4-5-12(17)7-13(10)16/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,21).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-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-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).