methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate

C16H21NO6 — CID 90444062

IUPACmethyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)(C(C)=O)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(C)c1
InChIInChI=1S/C16H21NO6/c1-10-8-12(6-7-14(10)22-4)13(9-17(20)21)16(3,11(2)18)15(19)23-5/h6-8,13H,9H2,1-5H3/t13-,16?/m0/s1
InChIKeyJGLXLONVXVTITB-KNVGNIICSA-N
MW323.35 g/mol
LogP2.13
Rot. Bonds7

About methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate

methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate (PubChem CID 90444062) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate
PubChem CID90444062
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Namemethyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)(C(C)=O)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(C)c1
InChIInChI=1S/C16H21NO6/c1-10-8-12(6-7-14(10)22-4)13(9-17(20)21)16(3,11(2)18)15(19)23-5/h6-8,13H,9H2,1-5H3/t13-,16?/m0/s1
InChIKeyJGLXLONVXVTITB-KNVGNIICSA-N
XLogP2.13
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 116963053
dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
CID 134952157
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
methyl 3-(4-methoxy-3-methylphenyl)-4-methylpentanoate
CID 112508803

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate?
The IUPAC name of methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate (CID 90444062) is methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate.
What is the SMILES notation for methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate?
The canonical SMILES for methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate is COC(=O)C(C)(C(C)=O)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(C)c1.
What is the InChIKey of methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate?
The InChIKey is JGLXLONVXVTITB-KNVGNIICSA-N. The full InChI is InChI=1S/C16H21NO6/c1-10-8-12(6-7-14(10)22-4)13(9-17(20)21)16(3,11(2)18)15(19)23-5/h6-8,13H,9H2,1-5H3/t13-,16?/m0/s1.
What are the key properties of methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate?
methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate has a molecular weight of 323.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate is sourced from PubChem (CID 90444062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).