N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide

C7H12N2O4 — CID 90327000

IUPACN-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C[N+](=O)[O-])[C@@H](C)C=O
InChIInChI=1S/C7H12N2O4/c1-5(4-10)7(3-9(12)13)8-6(2)11/h4-5,7H,3H2,1-2H3,(H,8,11)/t5-,7+/m0/s1
InChIKeyVAWUCSQPFOYQMM-CAHLUQPWSA-N
MW188.18 g/mol
LogP-0.40
Rot. Bonds5

About N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide

N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide (PubChem CID 90327000) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide
PubChem CID90327000
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC NameN-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C[N+](=O)[O-])[C@@H](C)C=O
InChIInChI=1S/C7H12N2O4/c1-5(4-10)7(3-9(12)13)8-6(2)11/h4-5,7H,3H2,1-2H3,(H,8,11)/t5-,7+/m0/s1
InChIKeyVAWUCSQPFOYQMM-CAHLUQPWSA-N
XLogP-0.40
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide (CID 90327000) is N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C[N+](=O)[O-])[C@@H](C)C=O.
What is the InChIKey of N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide?
The InChIKey is VAWUCSQPFOYQMM-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-5(4-10)7(3-9(12)13)8-6(2)11/h4-5,7H,3H2,1-2H3,(H,8,11)/t5-,7+/m0/s1.
What are the key properties of N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide?
N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide has a molecular weight of 188.18 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide is sourced from PubChem (CID 90327000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).