methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate

C10H14N2O6 — CID 98010239

IUPACmethyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate
SMILESCCOC(=O)/C(=C1/CC[C@@H](C(=O)OC)N1)[N+](=O)[O-]
InChIInChI=1S/C10H14N2O6/c1-3-18-10(14)8(12(15)16)6-4-5-7(11-6)9(13)17-2/h7,11H,3-5H2,1-2H3/b8-6+/t7-/m0/s1
InChIKeyHUSCVFHESSOVKS-DGUDBNDOSA-N
MW258.23 g/mol
LogP-0.04
Rot. Bonds4

About methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate

methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate (PubChem CID 98010239) has the molecular formula C10H14N2O6 and a molecular weight of 258.23 g/mol. Its IUPAC name is methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate
PubChem CID98010239
Molecular FormulaC10H14N2O6
Molecular Weight258.23 g/mol
Exact Mass258.09
IUPAC Namemethyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate
SMILESCCOC(=O)/C(=C1/CC[C@@H](C(=O)OC)N1)[N+](=O)[O-]
InChIInChI=1S/C10H14N2O6/c1-3-18-10(14)8(12(15)16)6-4-5-7(11-6)9(13)17-2/h7,11H,3-5H2,1-2H3/b8-6+/t7-/m0/s1
InChIKeyHUSCVFHESSOVKS-DGUDBNDOSA-N
XLogP-0.04
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate (CID 98010239) is methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate is CCOC(=O)/C(=C1/CC[C@@H](C(=O)OC)N1)[N+](=O)[O-].
What is the InChIKey of methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate?
The InChIKey is HUSCVFHESSOVKS-DGUDBNDOSA-N. The full InChI is InChI=1S/C10H14N2O6/c1-3-18-10(14)8(12(15)16)6-4-5-7(11-6)9(13)17-2/h7,11H,3-5H2,1-2H3/b8-6+/t7-/m0/s1.
What are the key properties of methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate?
methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate has a molecular weight of 258.23 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 98010239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).