[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate

C12H13N3O6 — CID 7834848

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O6/c1-7(10(16)14-12(18)13-2)21-11(17)8-3-5-9(6-4-8)15(19)20/h3-7H,1-2H3,(H2,13,14,16,18)/t7-/m0/s1
InChIKeyMCTJOCUUFCADTC-ZETCQYMHSA-N
MW295.25 g/mol
LogP0.60
Rot. Bonds4

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate (PubChem CID 7834848) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
PubChem CID7834848
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O6/c1-7(10(16)14-12(18)13-2)21-11(17)8-3-5-9(6-4-8)15(19)20/h3-7H,1-2H3,(H2,13,14,16,18)/t7-/m0/s1
InChIKeyMCTJOCUUFCADTC-ZETCQYMHSA-N
XLogP0.60
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 7860454
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514628
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 7784744
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970916
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290980
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 16527951
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985824
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate (CID 7834848) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The InChIKey is MCTJOCUUFCADTC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O6/c1-7(10(16)14-12(18)13-2)21-11(17)8-3-5-9(6-4-8)15(19)20/h3-7H,1-2H3,(H2,13,14,16,18)/t7-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate has a molecular weight of 295.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 7834848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).