N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide

C16H24N2O4 — CID 99854562

IUPACN-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(CC(=O)N(C)[C@@H](CO)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O4/c1-11-12(7-6-8-13(11)18(21)22)9-15(20)17(5)14(10-19)16(2,3)4/h6-8,14,19H,9-10H2,1-5H3/t14-/m0/s1
InChIKeyUMBBGRRJYBSKAY-AWEZNQCLSA-N
MW308.38 g/mol
LogP2.31
Rot. Bonds5

About N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide

N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 99854562) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide
PubChem CID99854562
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC NameN-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(CC(=O)N(C)[C@@H](CO)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O4/c1-11-12(7-6-8-13(11)18(21)22)9-15(20)17(5)14(10-19)16(2,3)4/h6-8,14,19H,9-10H2,1-5H3/t14-/m0/s1
InChIKeyUMBBGRRJYBSKAY-AWEZNQCLSA-N
XLogP2.31
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide
CID 99832697
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
CID 99701429
N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide
CID 99606661
N-methyl-2-(2-methyl-3-nitrophenyl)-N-[2-(2H-tetrazol-5-yl)propyl]acetamide
CID 91649107
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 62740425
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide (CID 99854562) is N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide is Cc1c(CC(=O)N(C)[C@@H](CO)C(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is UMBBGRRJYBSKAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11-12(7-6-8-13(11)18(21)22)9-15(20)17(5)14(10-19)16(2,3)4/h6-8,14,19H,9-10H2,1-5H3/t14-/m0/s1.
What are the key properties of N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide?
N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 308.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 99854562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).