1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H20BrNO3 — CID 106982759

IUPAC1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3/c1-11(2)16(15(20)21)7-8-18(10-16)14(19)9-12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,20,21)
InChIKeyJVZLCTRAHSKPLX-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.95
Rot. Bonds4

About 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982759) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982759
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3/c1-11(2)16(15(20)21)7-8-18(10-16)14(19)9-12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,20,21)
InChIKeyJVZLCTRAHSKPLX-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107323700
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
3-propan-2-yl-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 106982425
2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
CID 121409675
8-[2-(4-bromophenyl)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494059
1-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110817436
2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534855
1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981515
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982484
1-(4-bromo-3,3-dimethylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 112747391
1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982759) is 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is JVZLCTRAHSKPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-11(2)16(15(20)21)7-8-18(10-16)14(19)9-12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).