1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

C16H18BrNO3 — CID 119256916

IUPAC1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(c3cccc(Br)c3)CC2)C1
InChIInChI=1S/C16H18BrNO3/c1-15(14(20)21)7-8-18(10-15)13(19)16(5-6-16)11-3-2-4-12(17)9-11/h2-4,9H,5-8,10H2,1H3,(H,20,21)
InChIKeyWLBAENZXMBPKIL-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.80
Rot. Bonds3

About 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256916) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256916
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(c3cccc(Br)c3)CC2)C1
InChIInChI=1S/C16H18BrNO3/c1-15(14(20)21)7-8-18(10-15)13(19)16(5-6-16)11-3-2-4-12(17)9-11/h2-4,9H,5-8,10H2,1H3,(H,20,21)
InChIKeyWLBAENZXMBPKIL-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695146
3-methyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
CID 63146569
1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256737
(3R)-1-(1-acetyl-4-phenylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 97324717
[1-(3-bromophenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 134034309
1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256385
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146609
(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124703158
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-bromophenyl)cyclopentyl]methanone
CID 120818548
1-[4-[1-(3-bromophenyl)cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 39975229
[1-(3-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401763
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256916) is 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2(c3cccc(Br)c3)CC2)C1.
What is the InChIKey of 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WLBAENZXMBPKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-15(14(20)21)7-8-18(10-15)13(19)16(5-6-16)11-3-2-4-12(17)9-11/h2-4,9H,5-8,10H2,1H3,(H,20,21).
What are the key properties of 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).