2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate

C18H23NO6 — CID 102229696

IUPAC2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)Oc2ccccc2)C(C2COC(C)(C)O2)N1
InChIInChI=1S/C18H23NO6/c1-18(2)23-10-14(25-18)15-12(9-13(19-15)17(21)22-3)16(20)24-11-7-5-4-6-8-11/h4-8,12-15,19H,9-10H2,1-3H3
InChIKeyJGSZQQHRVUZGSI-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.26
Rot. Bonds4

About 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate

2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate (PubChem CID 102229696) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate
PubChem CID102229696
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)Oc2ccccc2)C(C2COC(C)(C)O2)N1
InChIInChI=1S/C18H23NO6/c1-18(2)23-10-14(25-18)15-12(9-13(19-15)17(21)22-3)16(20)24-11-7-5-4-6-8-11/h4-8,12-15,19H,9-10H2,1-3H3
InChIKeyJGSZQQHRVUZGSI-UHFFFAOYSA-N
XLogP1.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate (CID 102229696) is 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate is COC(=O)C1CC(C(=O)Oc2ccccc2)C(C2COC(C)(C)O2)N1.
What is the InChIKey of 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is JGSZQQHRVUZGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2)23-10-14(25-18)15-12(9-13(19-15)17(21)22-3)16(20)24-11-7-5-4-6-8-11/h4-8,12-15,19H,9-10H2,1-3H3.
What are the key properties of 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate?
2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-phenyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102229696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).