dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate

C9H15NO6 — CID 134952157

IUPACdimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@@H](C)C[N+](=O)[O-]
InChIInChI=1S/C9H15NO6/c1-6(5-10(13)14)9(2,7(11)15-3)8(12)16-4/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyCWDUQLWORLXTIY-LURJTMIESA-N
MW233.22 g/mol
LogP0.25
Rot. Bonds5

About dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate

dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate (PubChem CID 134952157) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
PubChem CID134952157
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Namedimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@@H](C)C[N+](=O)[O-]
InChIInChI=1S/C9H15NO6/c1-6(5-10(13)14)9(2,7(11)15-3)8(12)16-4/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyCWDUQLWORLXTIY-LURJTMIESA-N
XLogP0.25
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.25
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'}

Analyze dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate
CID 24867821
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate
CID 90444062
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate
CID 143153709
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl 3-fluoro-4-nitrobutanoate
CID 145275611
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate (CID 134952157) is dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate is COC(=O)C(C)(C(=O)OC)[C@@H](C)C[N+](=O)[O-].
What is the InChIKey of dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate?
The InChIKey is CWDUQLWORLXTIY-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO6/c1-6(5-10(13)14)9(2,7(11)15-3)8(12)16-4/h6H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate?
dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate has a molecular weight of 233.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate is sourced from PubChem (CID 134952157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).