(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid

C15H18BrNO3 — CID 120514149

IUPAC(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC[C@H](C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-10(11-4-6-13(16)7-5-11)14(18)17-8-2-3-12(9-17)15(19)20/h4-7,10,12H,2-3,8-9H2,1H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyZECDNUJKBHQBOK-KFJBMODSSA-N
MW340.22 g/mol
LogP2.88
Rot. Bonds3

About (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 120514149) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID120514149
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC[C@H](C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-10(11-4-6-13(16)7-5-11)14(18)17-8-2-3-12(9-17)15(19)20/h4-7,10,12H,2-3,8-9H2,1H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyZECDNUJKBHQBOK-KFJBMODSSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382499
(3S)-1-[(2R)-2-(3-fluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576767
(3S)-1-[(2S)-2-thiophen-2-ylpropanoyl]piperidine-3-carboxylic acid
CID 124576625
(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514247
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195
(2R)-2-(4-bromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
CID 124567680
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid (CID 120514149) is (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid is CC(C(=O)N1CCC[C@H](C(=O)O)C1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is ZECDNUJKBHQBOK-KFJBMODSSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10(11-4-6-13(16)7-5-11)14(18)17-8-2-3-12(9-17)15(19)20/h4-7,10,12H,2-3,8-9H2,1H3,(H,19,20)/t10?,12-/m0/s1.
What are the key properties of (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120514149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).