(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide

C12H13BrN2O3 — CID 167451822

IUPAC(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(NC(=O)[C@@](C)(O)CBr)ccc1C#N
InChIInChI=1S/C12H13BrN2O3/c1-12(17,7-13)11(16)15-9-4-3-8(6-14)10(5-9)18-2/h3-5,17H,7H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyKOJPCXACWZZLKY-LBPRGKRZSA-N
MW313.15 g/mol
LogP1.65
Rot. Bonds4

About (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide

(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide (PubChem CID 167451822) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
PubChem CID167451822
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(NC(=O)[C@@](C)(O)CBr)ccc1C#N
InChIInChI=1S/C12H13BrN2O3/c1-12(17,7-13)11(16)15-9-4-3-8(6-14)10(5-9)18-2/h3-5,17H,7H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyKOJPCXACWZZLKY-LBPRGKRZSA-N
XLogP1.65
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate
CID 68958667
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760136
(2R)-3-bromo-N-(4-chloro-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 58619258
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759496
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
CID 85473077
N-(2-cyanophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969671
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393
N-(3-cyano-4-methoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205487

Frequently Asked Questions

What is the IUPAC name of (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide (CID 167451822) is (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide is COc1cc(NC(=O)[C@@](C)(O)CBr)ccc1C#N.
What is the InChIKey of (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide?
The InChIKey is KOJPCXACWZZLKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-12(17,7-13)11(16)15-9-4-3-8(6-14)10(5-9)18-2/h3-5,17H,7H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide?
(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide has a molecular weight of 313.15 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 167451822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).