1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid

C15H17F2NO3 — CID 122083685

IUPAC1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c1-9-2-4-11(15(20)21)8-18(9)14(19)7-10-3-5-12(16)13(17)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,20,21)
InChIKeyHGIBBBXEQHVZTO-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.22
Rot. Bonds3

About 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083685) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122083685
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c1-9-2-4-11(15(20)21)8-18(9)14(19)7-10-3-5-12(16)13(17)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,20,21)
InChIKeyHGIBBBXEQHVZTO-UHFFFAOYSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935
1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113095
(3R,6S)-6-methyl-1-[2-(4-pyridin-2-ylphenyl)acetyl]piperidine-3-carboxylic acid
CID 169210803
6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 122112816
(3R,6S)-6-methyl-1-[2-[4-(4-pyridin-3-ylphenyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 169210792
1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113084
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
6-methyl-1-(3-naphthalen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 122113865
methyl (3R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-methylpiperidine-3-carboxylate
CID 169210737
(3R,6S)-1-[2-(4-bromophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 94200570

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid (CID 122083685) is 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is HGIBBBXEQHVZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-9-2-4-11(15(20)21)8-18(9)14(19)7-10-3-5-12(16)13(17)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,20,21).
What are the key properties of 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).