dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C20H22N2O6 — CID 10738895

IUPACdimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1CCCc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C20H22N2O6/c1-27-19(23)17-15(21-12-4-7-16(21)18(17)20(24)28-2)6-3-5-13-8-10-14(11-9-13)22(25)26/h8-11H,3-7,12H2,1-2H3
InChIKeyQUICULRYLLIFGS-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.09
Rot. Bonds7

About dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 10738895) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID10738895
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namedimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1CCCc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C20H22N2O6/c1-27-19(23)17-15(21-12-4-7-16(21)18(17)20(24)28-2)6-3-5-13-8-10-14(11-9-13)22(25)26/h8-11H,3-7,12H2,1-2H3
InChIKeyQUICULRYLLIFGS-UHFFFAOYSA-N
XLogP3.09
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 10738895) is dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2n(c1CCCc1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is QUICULRYLLIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-27-19(23)17-15(21-12-4-7-16(21)18(17)20(24)28-2)6-3-5-13-8-10-14(11-9-13)22(25)26/h8-11H,3-7,12H2,1-2H3.
What are the key properties of dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 386.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(4-nitrophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 10738895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).