dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate

C15H19NO8 — CID 118550934

IUPACdimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(OC)(C(=O)OC)[C@@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C15H19NO8/c1-21-11-7-5-10(6-8-11)12(9-16(19)20)15(24-4,13(17)22-2)14(18)23-3/h5-8,12H,9H2,1-4H3/t12-/m0/s1
InChIKeyRWUIGWNSMXAPNP-LBPRGKRZSA-N
MW341.32 g/mol
LogP0.79
Rot. Bonds8

About dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate

dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate (PubChem CID 118550934) has the molecular formula C15H19NO8 and a molecular weight of 341.32 g/mol. Its IUPAC name is dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
PubChem CID118550934
Molecular FormulaC15H19NO8
Molecular Weight341.32 g/mol
Exact Mass341.11
IUPAC Namedimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(OC)(C(=O)OC)[C@@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C15H19NO8/c1-21-11-7-5-10(6-8-11)12(9-16(19)20)15(24-4,13(17)22-2)14(18)23-3/h5-8,12H,9H2,1-4H3/t12-/m0/s1
InChIKeyRWUIGWNSMXAPNP-LBPRGKRZSA-N
XLogP0.79
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate
CID 10519939
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate
CID 90444062
dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate
CID 10593156
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 957585
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate (CID 118550934) is dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate is COC(=O)C(OC)(C(=O)OC)[C@@H](C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The InChIKey is RWUIGWNSMXAPNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO8/c1-21-11-7-5-10(6-8-11)12(9-16(19)20)15(24-4,13(17)22-2)14(18)23-3/h5-8,12H,9H2,1-4H3/t12-/m0/s1.
What are the key properties of dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate has a molecular weight of 341.32 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 118550934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).