methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate

C15H18BrNO3 — CID 1331267

IUPACmethyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate
SMILESCOC(=O)[C@@H](C(=O)Nc1cccc(Br)c1)C1CCCC1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)13(10-5-2-3-6-10)14(18)17-12-8-4-7-11(16)9-12/h4,7-10,13H,2-3,5-6H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyGLGLABJGEFQLQW-CYBMUJFWSA-N
MW340.22 g/mol
LogP3.37
Rot. Bonds4

About methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate

methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate (PubChem CID 1331267) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate
PubChem CID1331267
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate
SMILESCOC(=O)[C@@H](C(=O)Nc1cccc(Br)c1)C1CCCC1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)13(10-5-2-3-6-10)14(18)17-12-8-4-7-11(16)9-12/h4,7-10,13H,2-3,5-6H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyGLGLABJGEFQLQW-CYBMUJFWSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromoanilino)-2-cyclopentylacetamide
CID 62069844
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
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CID 138033236
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9038662
2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670393
methyl 1-(3-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449389
dimethyl 2-cyclohexylpropanedioate
CID 2793740
(2R)-N-(3-bromophenyl)-2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]propanamide
CID 96517354
4-N-(3-bromophenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
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2-(aminomethyl)-N-(3-bromophenyl)-3-methylbutanamide
CID 65226098

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate?
The IUPAC name of methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate (CID 1331267) is methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate.
What is the SMILES notation for methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate?
The canonical SMILES for methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate is COC(=O)[C@@H](C(=O)Nc1cccc(Br)c1)C1CCCC1.
What is the InChIKey of methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate?
The InChIKey is GLGLABJGEFQLQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-15(19)13(10-5-2-3-6-10)14(18)17-12-8-4-7-11(16)9-12/h4,7-10,13H,2-3,5-6H2,1H3,(H,17,18)/t13-/m1/s1.
What are the key properties of methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate?
methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate has a molecular weight of 340.22 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate is sourced from PubChem (CID 1331267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).