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

C19H22N2O4 — CID 10759716

IUPACdimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(CCc2ccc(N)cc2)n2c1CCC2
InChIInChI=1S/C19H22N2O4/c1-24-18(22)16-14-4-3-11-21(14)15(17(16)19(23)25-2)10-7-12-5-8-13(20)9-6-12/h5-6,8-9H,3-4,7,10-11,20H2,1-2H3
InChIKeyVVIBCDGNGFYZOM-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.37
Rot. Bonds5

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

dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 10759716) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID10759716
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namedimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(CCc2ccc(N)cc2)n2c1CCC2
InChIInChI=1S/C19H22N2O4/c1-24-18(22)16-14-4-3-11-21(14)15(17(16)19(23)25-2)10-7-12-5-8-13(20)9-6-12/h5-6,8-9H,3-4,7,10-11,20H2,1-2H3
InChIKeyVVIBCDGNGFYZOM-UHFFFAOYSA-N
XLogP2.37
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.37
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-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 10759716) is dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(CCc2ccc(N)cc2)n2c1CCC2.
What is the InChIKey of dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is VVIBCDGNGFYZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-18(22)16-14-4-3-11-21(14)15(17(16)19(23)25-2)10-7-12-5-8-13(20)9-6-12/h5-6,8-9H,3-4,7,10-11,20H2,1-2H3.
What are the key properties of dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(4-aminophenyl)ethyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 10759716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).