(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

C15H16BrNO3 — CID 124703158

IUPAC(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)C2(c3cccc(Br)c3)CC2)C1
InChIInChI=1S/C15H16BrNO3/c16-12-3-1-2-11(8-12)15(5-6-15)14(20)17-7-4-10(9-17)13(18)19/h1-3,8,10H,4-7,9H2,(H,18,19)/t10-/m0/s1
InChIKeyFYEAJTULZGGIIZ-JTQLQIEISA-N
MW338.20 g/mol
LogP2.41
Rot. Bonds3

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

(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703158) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124703158
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)C2(c3cccc(Br)c3)CC2)C1
InChIInChI=1S/C15H16BrNO3/c16-12-3-1-2-11(8-12)15(5-6-15)14(20)17-7-4-10(9-17)13(18)19/h1-3,8,10H,4-7,9H2,(H,18,19)/t10-/m0/s1
InChIKeyFYEAJTULZGGIIZ-JTQLQIEISA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149574
[1-(3-bromophenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 56684688
[1-(3-bromophenyl)cyclopropyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877464
[1-(3-bromophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022790
1-[1-(3-chlorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167682
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-N-propylpiperidine-4-carboxamide
CID 134003440
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 112813855
(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695146
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256916
[1-(3-bromophenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 134034309
[1-(3-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401763

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid (CID 124703158) is (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)C2(c3cccc(Br)c3)CC2)C1.
What is the InChIKey of (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FYEAJTULZGGIIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-12-3-1-2-11(8-12)15(5-6-15)14(20)17-7-4-10(9-17)13(18)19/h1-3,8,10H,4-7,9H2,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 338.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).