dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C17H17NO4 — CID 1473406

IUPACdimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CCC2
InChIInChI=1S/C17H17NO4/c1-21-16(19)13-12-9-6-10-18(12)15(14(13)17(20)22-2)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyAEQDVZGMJUNYLN-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.67
Rot. Bonds3

About dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 1473406) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID1473406
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namedimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CCC2
InChIInChI=1S/C17H17NO4/c1-21-16(19)13-12-9-6-10-18(12)15(14(13)17(20)22-2)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyAEQDVZGMJUNYLN-UHFFFAOYSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 3-phenylpyrrolo(2,1,5-cd)indolizine-1,2-dicarboxylate
CID 287811
5-(4-methylphenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylic acid
CID 1472063
Dimethyl 5-(4-fluorophenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1488429
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
dimethyl 5-(3,4-dichlorophenyl)-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
CID 320363
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
Methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 57390871
dimethyl 5-methyl-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
CID 2904929
5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylic acid
CID 1473419
5-(4-methoxyphenyl)-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylic acid
CID 1473420
Pyrrolo(1,2-b)isoquinoline-1,2-dicarboxylic acid, 5,10-dihydro-3-methyl-, dimethyl ester
CID 461168

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 1473406) is dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CCC2.
What is the InChIKey of dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is AEQDVZGMJUNYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-21-16(19)13-12-9-6-10-18(12)15(14(13)17(20)22-2)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3.
What are the key properties of dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-phenyl-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 1473406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).