(2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide

C14H13BrN2O2 — CID 94338799

IUPAC(2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C14H13BrN2O2/c1-17-14(19)12(7-16)13(18)11-6-10(11)8-3-2-4-9(15)5-8/h2-5,10-12H,6H2,1H3,(H,17,19)/t10-,11+,12-/m1/s1
InChIKeyOVJICRWKZZKSTK-GRYCIOLGSA-N
MW321.17 g/mol
LogP2.01
Rot. Bonds4

About (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide

(2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide (PubChem CID 94338799) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide
PubChem CID94338799
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name(2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C14H13BrN2O2/c1-17-14(19)12(7-16)13(18)11-6-10(11)8-3-2-4-9(15)5-8/h2-5,10-12H,6H2,1H3,(H,17,19)/t10-,11+,12-/m1/s1
InChIKeyOVJICRWKZZKSTK-GRYCIOLGSA-N
XLogP2.01
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide
CID 95352742
(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
CID 98259399
(2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide
CID 99103887
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
cis-(1R,2S)-2-(3-bromophenyl)-N-[(2R)-2-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 95155854
cis-(1S,2R)-2-(3-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]cyclopropane-1-carboxamide
CID 124729482
methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95284135
N-(1-amino-2-methylpropan-2-yl)-2-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119524603
trans-(1R,2R)-2-(3-bromophenyl)-N-(4,5-dicyano-1H-imidazol-2-yl)cyclopropane-1-carboxamide
CID 52508880
cis-(1R,2S)-2-(3-bromophenyl)-N-(1-methyl-6-oxo-3-pyridinyl)cyclopropane-1-carboxamide
CID 94810696
2-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120650416

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide?
The IUPAC name of (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide (CID 94338799) is (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide?
The canonical SMILES for (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide is CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1.
What is the InChIKey of (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide?
The InChIKey is OVJICRWKZZKSTK-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-17-14(19)12(7-16)13(18)11-6-10(11)8-3-2-4-9(15)5-8/h2-5,10-12H,6H2,1H3,(H,17,19)/t10-,11+,12-/m1/s1.
What are the key properties of (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide?
(2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide has a molecular weight of 321.17 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide is sourced from PubChem (CID 94338799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).