N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide

C12H15N3O5 — CID 41452846

IUPACN'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide
SMILESCC[C@@H](CO)NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O5/c1-2-8(7-16)13-11(17)12(18)14-9-3-5-10(6-4-9)15(19)20/h3-6,8,16H,2,7H2,1H3,(H,13,17)(H,14,18)/t8-/m0/s1
InChIKeyVSBBOOPCPJYTDR-QMMMGPOBSA-N
MW281.27 g/mol
LogP0.42
Rot. Bonds5

About N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide

N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide (PubChem CID 41452846) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide
PubChem CID41452846
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC NameN'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide
SMILESCC[C@@H](CO)NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O5/c1-2-8(7-16)13-11(17)12(18)14-9-3-5-10(6-4-9)15(19)20/h3-6,8,16H,2,7H2,1H3,(H,13,17)(H,14,18)/t8-/m0/s1
InChIKeyVSBBOOPCPJYTDR-QMMMGPOBSA-N
XLogP0.42
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
N-(3,4-dichlorophenyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 47224716
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
N'-[1-(2-ethoxy-5-methylphenyl)ethyl]-N-(4-nitrophenyl)oxamide
CID 108510472
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea
CID 97318875
N'-(2-ethyl-6-methylphenyl)-N-(4-nitrophenyl)oxamide
CID 108512016
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide?
The IUPAC name of N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide (CID 41452846) is N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide.
What is the SMILES notation for N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide?
The canonical SMILES for N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide is CC[C@@H](CO)NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide?
The InChIKey is VSBBOOPCPJYTDR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-8(7-16)13-11(17)12(18)14-9-3-5-10(6-4-9)15(19)20/h3-6,8,16H,2,7H2,1H3,(H,13,17)(H,14,18)/t8-/m0/s1.
What are the key properties of N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide?
N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide has a molecular weight of 281.27 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide is sourced from PubChem (CID 41452846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).