dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C18H19NO4 — CID 1473408

IUPACdimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CCC2
InChIInChI=1S/C18H19NO4/c1-11-6-8-12(9-7-11)16-15(18(21)23-3)14(17(20)22-2)13-5-4-10-19(13)16/h6-9H,4-5,10H2,1-3H3
InChIKeyDDJLGIINWFZZIF-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.98
Rot. Bonds3

About dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 1473408) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID1473408
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namedimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CCC2
InChIInChI=1S/C18H19NO4/c1-11-6-8-12(9-7-11)16-15(18(21)23-3)14(17(20)22-2)13-5-4-10-19(13)16/h6-9H,4-5,10H2,1-3H3
InChIKeyDDJLGIINWFZZIF-UHFFFAOYSA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 1473408) is dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CCC2.
What is the InChIKey of dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is DDJLGIINWFZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-6-8-12(9-7-11)16-15(18(21)23-3)14(17(20)22-2)13-5-4-10-19(13)16/h6-9H,4-5,10H2,1-3H3.
What are the key properties of dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 1473408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).