methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate

C12H13NO5 — CID 129386294

IUPACmethyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C12H13NO5/c1-8(14)11(12(15)18-2)7-9-3-5-10(6-4-9)13(16)17/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyOTRYTYQVTLVZOW-NSHDSACASA-N
MW251.24 g/mol
LogP1.52
Rot. Bonds5

About methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate

methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate (PubChem CID 129386294) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
PubChem CID129386294
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C12H13NO5/c1-8(14)11(12(15)18-2)7-9-3-5-10(6-4-9)13(16)17/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyOTRYTYQVTLVZOW-NSHDSACASA-N
XLogP1.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
methyl 2-isocyanato-3-(4-nitrophenyl)propanoate
CID 19752565

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate (CID 129386294) is methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate is COC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(C)=O.
What is the InChIKey of methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate?
The InChIKey is OTRYTYQVTLVZOW-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(14)11(12(15)18-2)7-9-3-5-10(6-4-9)13(16)17/h3-6,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate?
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate has a molecular weight of 251.24 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 129386294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).