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

C20H24N2O4 — CID 10546173

IUPACdimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1CCCc1ccc(N)cc1)CCC2
InChIInChI=1S/C20H24N2O4/c1-25-19(23)17-15(6-3-5-13-8-10-14(21)11-9-13)22-12-4-7-16(22)18(17)20(24)26-2/h8-11H,3-7,12,21H2,1-2H3
InChIKeyOQIVTRJAUDZTJM-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.77
Rot. Bonds6

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

dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 10546173) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID10546173
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namedimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1CCCc1ccc(N)cc1)CCC2
InChIInChI=1S/C20H24N2O4/c1-25-19(23)17-15(6-3-5-13-8-10-14(21)11-9-13)22-12-4-7-16(22)18(17)20(24)26-2/h8-11H,3-7,12,21H2,1-2H3
InChIKeyOQIVTRJAUDZTJM-UHFFFAOYSA-N
XLogP2.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 10546173) is dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2n(c1CCCc1ccc(N)cc1)CCC2.
What is the InChIKey of dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is OQIVTRJAUDZTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-25-19(23)17-15(6-3-5-13-8-10-14(21)11-9-13)22-12-4-7-16(22)18(17)20(24)26-2/h8-11H,3-7,12,21H2,1-2H3.
What are the key properties of dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(4-aminophenyl)propyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 10546173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).