(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid

C15H17F2NO3 — CID 99623401

IUPAC(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)CCc1c(F)cccc1F
InChIInChI=1S/C15H17F2NO3/c16-11-4-3-5-12(17)10(11)7-8-14(19)18-9-2-1-6-13(18)15(20)21/h3-5,13H,1-2,6-9H2,(H,20,21)/t13-/m0/s1
InChIKeyWRCSIYNVFYHEIP-ZDUSSCGKSA-N
MW297.30 g/mol
LogP2.36
Rot. Bonds4

About (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid

(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 99623401) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid
PubChem CID99623401
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)CCc1c(F)cccc1F
InChIInChI=1S/C15H17F2NO3/c16-11-4-3-5-12(17)10(11)7-8-14(19)18-9-2-1-6-13(18)15(20)21/h3-5,13H,1-2,6-9H2,(H,20,21)/t13-/m0/s1
InChIKeyWRCSIYNVFYHEIP-ZDUSSCGKSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
(2R)-1-[2-(2-fluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 79034586
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 22717151
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-(3-aminopropanoyl)azepane-2-carboxylic acid
CID 64564266
1-[(2,6-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 65054001
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 120537338

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid (CID 99623401) is (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)CCc1c(F)cccc1F.
What is the InChIKey of (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is WRCSIYNVFYHEIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-11-4-3-5-12(17)10(11)7-8-14(19)18-9-2-1-6-13(18)15(20)21/h3-5,13H,1-2,6-9H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid?
(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 99623401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).