tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate

C25H35NO7 — CID 72593531

IUPACtert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCCC(C(=O)N1CCCC1C(=O)OC(C)(C)C)C1OC(OC)(c2ccccc2)OC1=O
InChIInChI=1S/C25H35NO7/c1-6-7-14-18(21(27)26-16-11-15-19(26)22(28)32-24(2,3)4)20-23(29)33-25(30-5,31-20)17-12-9-8-10-13-17/h8-10,12-13,18-20H,6-7,11,14-16H2,1-5H3
InChIKeyRNHDSGNJRBFKQE-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.52
Rot. Bonds8

About tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate

tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 72593531) has the molecular formula C25H35NO7 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate
PubChem CID72593531
Molecular FormulaC25H35NO7
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Nametert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCCC(C(=O)N1CCCC1C(=O)OC(C)(C)C)C1OC(OC)(c2ccccc2)OC1=O
InChIInChI=1S/C25H35NO7/c1-6-7-14-18(21(27)26-16-11-15-19(26)22(28)32-24(2,3)4)20-23(29)33-25(30-5,31-20)17-12-9-8-10-13-17/h8-10,12-13,18-20H,6-7,11,14-16H2,1-5H3
InChIKeyRNHDSGNJRBFKQE-UHFFFAOYSA-N
XLogP3.52
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate (CID 72593531) is tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate is CCCCC(C(=O)N1CCCC1C(=O)OC(C)(C)C)C1OC(OC)(c2ccccc2)OC1=O.
What is the InChIKey of tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is RNHDSGNJRBFKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO7/c1-6-7-14-18(21(27)26-16-11-15-19(26)22(28)32-24(2,3)4)20-23(29)33-25(30-5,31-20)17-12-9-8-10-13-17/h8-10,12-13,18-20H,6-7,11,14-16H2,1-5H3.
What are the key properties of tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 72593531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).