(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid

C14H15F2NO3 — CID 81120918

IUPAC(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2F)C1
InChIInChI=1S/C14H15F2NO3/c15-11-4-3-9(12(16)7-11)6-13(18)17-5-1-2-10(8-17)14(19)20/h3-4,7,10H,1-2,5-6,8H2,(H,19,20)/t10-/m0/s1
InChIKeyKHORKRWCNUZGPD-JTQLQIEISA-N
MW283.27 g/mol
LogP1.83
Rot. Bonds3

About (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 81120918) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
PubChem CID81120918
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2F)C1
InChIInChI=1S/C14H15F2NO3/c15-11-4-3-9(12(16)7-11)6-13(18)17-5-1-2-10(8-17)14(19)20/h3-4,7,10H,1-2,5-6,8H2,(H,19,20)/t10-/m0/s1
InChIKeyKHORKRWCNUZGPD-JTQLQIEISA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534241
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
2-(2,4-difluorophenyl)-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 86284380
2-(2,4-difluorophenyl)-1-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 97051443
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid (CID 81120918) is (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2F)C1.
What is the InChIKey of (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is KHORKRWCNUZGPD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F2NO3/c15-11-4-3-9(12(16)7-11)6-13(18)17-5-1-2-10(8-17)14(19)20/h3-4,7,10H,1-2,5-6,8H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 283.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81120918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).