(3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile

C16H19NO2 — CID 100998680

IUPAC(3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile
SMILESCCCC(C)[C@@H]1OC(=O)[C@@H](C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C16H19NO2/c1-3-7-11(2)15-14(12-8-5-4-6-9-12)13(10-17)16(18)19-15/h4-6,8-9,11,13-15H,3,7H2,1-2H3/t11?,13-,14-,15-/m0/s1
InChIKeyXPEZRVOEAQUEPP-JZKRNLGJSA-N
MW257.33 g/mol
LogP3.27
Rot. Bonds4

About (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile

(3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile (PubChem CID 100998680) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile.

Molecular Properties

Compound Name(3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile
PubChem CID100998680
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile
SMILESCCCC(C)[C@@H]1OC(=O)[C@@H](C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C16H19NO2/c1-3-7-11(2)15-14(12-8-5-4-6-9-12)13(10-17)16(18)19-15/h4-6,8-9,11,13-15H,3,7H2,1-2H3/t11?,13-,14-,15-/m0/s1
InChIKeyXPEZRVOEAQUEPP-JZKRNLGJSA-N
XLogP3.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R,5R)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile
CID 100998681
(4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one
CID 10847881
(3R,4R,5R)-3-(2-methylbutyl)-4,5-diphenyloxolan-2-one
CID 15305341
2-phenyl-4-propan-2-yl-1,3-oxazolidin-5-one
CID 102271597
2-oxo-4-phenyloxolane-3-carbonitrile
CID 12932810
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile
CID 118499354
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylhexanoyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10522990
3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile
CID 23465620
(3S,5R,6S)-4-methyl-3-(2-methylpropyl)-5-phenyl-6-propan-2-ylmorpholin-2-one
CID 10851005
dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate
CID 122202127
2-(1-diphenylphosphorylbutyl)propanedinitrile
CID 71423566

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile?
The IUPAC name of (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile (CID 100998680) is (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile.
What is the SMILES notation for (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile?
The canonical SMILES for (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile is CCCC(C)[C@@H]1OC(=O)[C@@H](C#N)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile?
The InChIKey is XPEZRVOEAQUEPP-JZKRNLGJSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-7-11(2)15-14(12-8-5-4-6-9-12)13(10-17)16(18)19-15/h4-6,8-9,11,13-15H,3,7H2,1-2H3/t11?,13-,14-,15-/m0/s1.
What are the key properties of (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile?
(3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile is sourced from PubChem (CID 100998680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).