1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid

C18H24BrNO4 — CID 119167743

IUPAC1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
SMILESCOCCC(Cc1cccc(Br)c1)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C18H24BrNO4/c1-24-9-7-14(10-13-4-2-6-16(19)11-13)17(21)20-8-3-5-15(12-20)18(22)23/h2,4,6,11,14-15H,3,5,7-10,12H2,1H3,(H,22,23)
InChIKeyDNQSTMUTSKZVOB-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid

1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid (PubChem CID 119167743) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
PubChem CID119167743
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
SMILESCOCCC(Cc1cccc(Br)c1)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C18H24BrNO4/c1-24-9-7-14(10-13-4-2-6-16(19)11-13)17(21)20-8-3-5-15(12-20)18(22)23/h2,4,6,11,14-15H,3,5,7-10,12H2,1H3,(H,22,23)
InChIKeyDNQSTMUTSKZVOB-UHFFFAOYSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
CID 119375894
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride
CID 119633686
2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651253
2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid
CID 119203225
1-(2-amino-4-methoxybutanoyl)piperidine-3-carboxylic acid
CID 62475203
1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
CID 116819531
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid
CID 125149572
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119580283
2-[(3-bromophenyl)methyl]-4-methoxy-N-(2-piperidin-3-ylethyl)butanamide
CID 119558350
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid (CID 119167743) is 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid is COCCC(Cc1cccc(Br)c1)C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid?
The InChIKey is DNQSTMUTSKZVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-24-9-7-14(10-13-4-2-6-16(19)11-13)17(21)20-8-3-5-15(12-20)18(22)23/h2,4,6,11,14-15H,3,5,7-10,12H2,1H3,(H,22,23).
What are the key properties of 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid?
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).