methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate

C12H17NO4 — CID 158629845

IUPACmethane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
SMILESC.COC(=O)[C@@H](C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4.CH4/c1-8(11(13)16-2)7-9-3-5-10(6-4-9)12(14)15;/h3-6,8H,7H2,1-2H3;1H4/t8-;/m0./s1
InChIKeyHZAZEYGFRHBMMP-QRPNPIFTSA-N
MW239.27 g/mol
LogP2.58
Rot. Bonds4

About methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate

methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate (PubChem CID 158629845) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
PubChem CID158629845
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
SMILESC.COC(=O)[C@@H](C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4.CH4/c1-8(11(13)16-2)7-9-3-5-10(6-4-9)12(14)15;/h3-6,8H,7H2,1-2H3;1H4/t8-;/m0./s1
InChIKeyHZAZEYGFRHBMMP-QRPNPIFTSA-N
XLogP2.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate?
The IUPAC name of methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate (CID 158629845) is methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate is C.COC(=O)[C@@H](C)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate?
The InChIKey is HZAZEYGFRHBMMP-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13NO4.CH4/c1-8(11(13)16-2)7-9-3-5-10(6-4-9)12(14)15;/h3-6,8H,7H2,1-2H3;1H4/t8-;/m0./s1.
What are the key properties of methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate?
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 158629845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).