1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate

C17H22FNO4 — CID 66773525

IUPAC1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4/c1-16(2,3)23-15(21)19-11-5-10-17(19,14(20)22-4)12-6-8-13(18)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyXDHYOPIAWWTZOG-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.22
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 66773525) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID66773525
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4/c1-16(2,3)23-15(21)19-11-5-10-17(19,14(20)22-4)12-6-8-13(18)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyXDHYOPIAWWTZOG-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate (CID 66773525) is 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1(c2ccc(F)cc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is XDHYOPIAWWTZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-16(2,3)23-15(21)19-11-5-10-17(19,14(20)22-4)12-6-8-13(18)9-7-12/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 323.36 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66773525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).