1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid

C15H18BrNO4 — CID 119251619

IUPAC1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C15H18BrNO4/c16-12-3-1-2-11(10-12)4-5-13(18)17-8-6-15(21,7-9-17)14(19)20/h1-3,10,21H,4-9H2,(H,19,20)
InChIKeyPHMNSISKFJALLN-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.82
Rot. Bonds4

About 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid

1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251619) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251619
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C15H18BrNO4/c16-12-3-1-2-11(10-12)4-5-13(18)17-8-6-15(21,7-9-17)14(19)20/h1-3,10,21H,4-9H2,(H,19,20)
InChIKeyPHMNSISKFJALLN-UHFFFAOYSA-N
XLogP1.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
4-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-4-carboxylic acid
CID 63123391
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
4-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119251700
2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399152
3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119623707
1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 115341444
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 103727453
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 120659314
3-(3-bromophenyl)propanoyl chloride
CID 12607235
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119251619) is 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid is O=C(CCc1cccc(Br)c1)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is PHMNSISKFJALLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-12-3-1-2-11(10-12)4-5-13(18)17-8-6-15(21,7-9-17)14(19)20/h1-3,10,21H,4-9H2,(H,19,20).
What are the key properties of 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).