1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid

C15H17BrFNO3 — CID 120512240

IUPAC1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCc2cc(F)ccc2Br)CC1
InChIInChI=1S/C15H17BrFNO3/c16-13-3-2-12(17)9-11(13)1-4-14(19)18-7-5-10(6-8-18)15(20)21/h2-3,9-10H,1,4-8H2,(H,20,21)
InChIKeyAIGGMSJWNMOAOK-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.84
Rot. Bonds4

About 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid

1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid (PubChem CID 120512240) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid
PubChem CID120512240
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCc2cc(F)ccc2Br)CC1
InChIInChI=1S/C15H17BrFNO3/c16-13-3-2-12(17)9-11(13)1-4-14(19)18-7-5-10(6-8-18)15(20)21/h2-3,9-10H,1,4-8H2,(H,20,21)
InChIKeyAIGGMSJWNMOAOK-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 120537338
1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid
CID 107636652
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 170456776
4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one
CID 86788493
N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
CID 171684799
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786063
1-[(3R)-3-(3-fluorophenyl)-3-hydroxypropanoyl]piperidine-4-carboxylic acid
CID 124703729

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid (CID 120512240) is 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCc2cc(F)ccc2Br)CC1.
What is the InChIKey of 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is AIGGMSJWNMOAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c16-13-3-2-12(17)9-11(13)1-4-14(19)18-7-5-10(6-8-18)15(20)21/h2-3,9-10H,1,4-8H2,(H,20,21).
What are the key properties of 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid?
1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 120512240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).