2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate

C17H21NO6 — CID 54166031

IUPAC2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CC(O)CC1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C17H21NO6/c1-3-8-23-17(21)18-10-13(19)9-15(18)16(20)24-11-12-4-6-14(22-2)7-5-12/h3-7,13,15,19H,1,8-11H2,2H3
InChIKeyORRYCSZSWRTBCH-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.50
Rot. Bonds6

About 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 54166031) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID54166031
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CC(O)CC1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C17H21NO6/c1-3-8-23-17(21)18-10-13(19)9-15(18)16(20)24-11-12-4-6-14(22-2)7-5-12/h3-7,13,15,19H,1,8-11H2,2H3
InChIKeyORRYCSZSWRTBCH-UHFFFAOYSA-N
XLogP1.50
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate (CID 54166031) is 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1CC(O)CC1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is ORRYCSZSWRTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-3-8-23-17(21)18-10-13(19)9-15(18)16(20)24-11-12-4-6-14(22-2)7-5-12/h3-7,13,15,19H,1,8-11H2,2H3.
What are the key properties of 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54166031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).