(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide

C12H16N2O4 — CID 58773677

IUPAC(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
SMILESCC[C@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H16N2O4/c1-4-12(3,16)11(15)13-9-5-6-10(14(17)18)8(2)7-9/h5-7,16H,4H2,1-3H3,(H,13,15)/t12-/m0/s1
InChIKeyHVFZUBWHMMVDLS-LBPRGKRZSA-N
MW252.27 g/mol
LogP2.00
Rot. Bonds4

About (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide

(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide (PubChem CID 58773677) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
PubChem CID58773677
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
SMILESCC[C@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H16N2O4/c1-4-12(3,16)11(15)13-9-5-6-10(14(17)18)8(2)7-9/h5-7,16H,4H2,1-3H3,(H,13,15)/t12-/m0/s1
InChIKeyHVFZUBWHMMVDLS-LBPRGKRZSA-N
XLogP2.00
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87432516
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87877458
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 91648756
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide (CID 58773677) is (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide is CC[C@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide?
The InChIKey is HVFZUBWHMMVDLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-12(3,16)11(15)13-9-5-6-10(14(17)18)8(2)7-9/h5-7,16H,4H2,1-3H3,(H,13,15)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide?
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide has a molecular weight of 252.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide is sourced from PubChem (CID 58773677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).