(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid

C15H17F2NO3 — CID 119173536

IUPAC(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCc2cc(F)ccc2F)C1
InChIInChI=1S/C15H17F2NO3/c16-12-4-5-13(17)10(8-12)3-6-14(19)18-7-1-2-11(9-18)15(20)21/h4-5,8,11H,1-3,6-7,9H2,(H,20,21)/t11-/m0/s1
InChIKeyACGDPZQMDGEHMP-NSHDSACASA-N
MW297.30 g/mol
LogP2.22
Rot. Bonds4

About (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 119173536) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID119173536
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCc2cc(F)ccc2F)C1
InChIInChI=1S/C15H17F2NO3/c16-12-4-5-13(17)10(8-12)3-6-14(19)18-7-1-2-11(9-18)15(20)21/h4-5,8,11H,1-3,6-7,9H2,(H,20,21)/t11-/m0/s1
InChIKeyACGDPZQMDGEHMP-NSHDSACASA-N
XLogP2.22
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 ≤ 52.22
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
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776
1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534241
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585
(3R,4R)-4-cyclopropyl-1-[3-(2,5-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978106
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 167815653

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid (CID 119173536) is (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CCc2cc(F)ccc2F)C1.
What is the InChIKey of (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is ACGDPZQMDGEHMP-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-12-4-5-13(17)10(8-12)3-6-14(19)18-7-1-2-11(9-18)15(20)21/h4-5,8,11H,1-3,6-7,9H2,(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).