1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid

C16H20BrNO3 — CID 63146140

IUPAC1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO3/c1-2-6-16(15(20)21)7-8-18(11-16)14(19)10-12-4-3-5-13(17)9-12/h3-5,9H,2,6-8,10-11H2,1H3,(H,20,21)
InChIKeyINCZXFFLBZWZHC-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid

1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63146140) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63146140
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO3/c1-2-6-16(15(20)21)7-8-18(11-16)14(19)10-12-4-3-5-13(17)9-12/h3-5,9H,2,6-8,10-11H2,1H3,(H,20,21)
InChIKeyINCZXFFLBZWZHC-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
3-ethyl-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63145264
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
1-(5-bromo-2-chlorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145819
3-propyl-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63145188
1-(4-bromo-2-hydroxybenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146051
1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144760
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63125200
(3S)-1-[2-(3-bromophenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 129486382
3-propyl-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 79139700
1-(3-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107949155
1-[(2-bromophenyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146148

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63146140) is 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is INCZXFFLBZWZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-6-16(15(20)21)7-8-18(11-16)14(19)10-12-4-3-5-13(17)9-12/h3-5,9H,2,6-8,10-11H2,1H3,(H,20,21).
What are the key properties of 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).