(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one

C18H19NO3 — CID 101465852

IUPAC(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](c2ccccc2)(c2cccnc2)O1
InChIInChI=1S/C18H19NO3/c1-17(2,3)16-21-15(20)18(22-16,13-8-5-4-6-9-13)14-10-7-11-19-12-14/h4-12,16H,1-3H3/t16-,18-/m1/s1
InChIKeyHUJLLSCNUQFKBJ-SJLPKXTDSA-N
MW297.35 g/mol
LogP3.27
Rot. Bonds2

About (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one

(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one (PubChem CID 101465852) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one
PubChem CID101465852
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](c2ccccc2)(c2cccnc2)O1
InChIInChI=1S/C18H19NO3/c1-17(2,3)16-21-15(20)18(22-16,13-8-5-4-6-9-13)14-10-7-11-19-12-14/h4-12,16H,1-3H3/t16-,18-/m1/s1
InChIKeyHUJLLSCNUQFKBJ-SJLPKXTDSA-N
XLogP3.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one 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 (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one (CID 101465852) is (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@@](c2ccccc2)(c2cccnc2)O1.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one?
The InChIKey is HUJLLSCNUQFKBJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H19NO3/c1-17(2,3)16-21-15(20)18(22-16,13-8-5-4-6-9-13)14-10-7-11-19-12-14/h4-12,16H,1-3H3/t16-,18-/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one has a molecular weight of 297.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one is sourced from PubChem (CID 101465852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).