dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate

C17H17NO6 — CID 101393185

IUPACdimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C17H17NO6/c1-23-16(19)15(17(20)24-2)14(10-18(21)22)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,10H2,1-2H3/t14-/m0/s1
InChIKeyUFFRGXPOHLKDMO-AWEZNQCLSA-N
MW331.32 g/mol
LogP2.16
Rot. Bonds6

About dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate

dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate (PubChem CID 101393185) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate
PubChem CID101393185
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namedimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C17H17NO6/c1-23-16(19)15(17(20)24-2)14(10-18(21)22)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,10H2,1-2H3/t14-/m0/s1
InChIKeyUFFRGXPOHLKDMO-AWEZNQCLSA-N
XLogP2.16
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate (CID 101393185) is dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate?
The InChIKey is UFFRGXPOHLKDMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NO6/c1-23-16(19)15(17(20)24-2)14(10-18(21)22)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,10H2,1-2H3/t14-/m0/s1.
What are the key properties of dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate?
dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate has a molecular weight of 331.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate is sourced from PubChem (CID 101393185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).