(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile

C17H15NO2 — CID 71409766

IUPAC(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile
SMILESC[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@H]1C#N
InChIInChI=1S/C17H15NO2/c1-13-16(12-18)20-17(19-13,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,1H3/t13-,16+/m1/s1
InChIKeyXWZFQKOGRCLJIQ-CJNGLKHVSA-N
MW265.31 g/mol
LogP3.22
Rot. Bonds2

About (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile

(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile (PubChem CID 71409766) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile.

Molecular Properties

Compound Name(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile
PubChem CID71409766
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile
SMILESC[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@H]1C#N
InChIInChI=1S/C17H15NO2/c1-13-16(12-18)20-17(19-13,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,1H3/t13-,16+/m1/s1
InChIKeyXWZFQKOGRCLJIQ-CJNGLKHVSA-N
XLogP3.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile?
The IUPAC name of (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile (CID 71409766) is (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile.
What is the SMILES notation for (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile?
The canonical SMILES for (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile is C[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@H]1C#N.
What is the InChIKey of (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile?
The InChIKey is XWZFQKOGRCLJIQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H15NO2/c1-13-16(12-18)20-17(19-13,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,1H3/t13-,16+/m1/s1.
What are the key properties of (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile?
(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile has a molecular weight of 265.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile is sourced from PubChem (CID 71409766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).