1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid

C16H20BrNO3 — CID 63134142

IUPAC1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)c2ccccc2Br)C1
InChIInChI=1S/C16H20BrNO3/c1-2-8-16(15(20)21)9-5-10-18(11-16)14(19)12-6-3-4-7-13(12)17/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21)
InChIKeyDPUWIIFBGPHRPZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.56
Rot. Bonds4

About 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid

1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 63134142) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID63134142
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)c2ccccc2Br)C1
InChIInChI=1S/C16H20BrNO3/c1-2-8-16(15(20)21)9-5-10-18(11-16)14(19)12-6-3-4-7-13(12)17/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21)
InChIKeyDPUWIIFBGPHRPZ-UHFFFAOYSA-N
XLogP3.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107949155
1-(2-chlorofuran-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 106683454
1-(2,5-dimethylthiophene-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138048
1-(1,5-dimethylpyrazole-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63134677
1-(furan-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63134146
1-(5-bromo-2-chlorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145819
1-[(2-bromophenyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146148
3-propyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 63138175
1-acetyl-3-propylpiperidine-3-carboxylic acid
CID 63134362
1-(4-bromo-2-hydroxybenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146051
(3S)-1-(1-methyl-2,4-dioxopyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 97131360
1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144760

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid (CID 63134142) is 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(C(=O)c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is DPUWIIFBGPHRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-8-16(15(20)21)9-5-10-18(11-16)14(19)12-6-3-4-7-13(12)17/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21).
What are the key properties of 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid?
1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63134142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).