(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid

C15H18BrNO3 — CID 66262981

IUPAC(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c16-12-5-3-4-11(10-12)7-8-14(18)17-9-2-1-6-13(17)15(19)20/h3-5,10,13H,1-2,6-9H2,(H,19,20)/t13-/m0/s1
InChIKeyYONKYLBPZCTIDB-ZDUSSCGKSA-N
MW340.22 g/mol
LogP2.85
Rot. Bonds4

About (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid

(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 66262981) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
PubChem CID66262981
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c16-12-5-3-4-11(10-12)7-8-14(18)17-9-2-1-6-13(17)15(19)20/h3-5,10,13H,1-2,6-9H2,(H,19,20)/t13-/m0/s1
InChIKeyYONKYLBPZCTIDB-ZDUSSCGKSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421829
3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116636402
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 163981777
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid (CID 66262981) is (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)CCc1cccc(Br)c1.
What is the InChIKey of (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is YONKYLBPZCTIDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-12-5-3-4-11(10-12)7-8-14(18)17-9-2-1-6-13(17)15(19)20/h3-5,10,13H,1-2,6-9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid?
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66262981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).