(2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile

C17H23NO2 — CID 10612319

IUPAC(2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile
SMILESCC(C)[C@@](C#N)(C[C@@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13(2)17(12-18,14-8-6-5-7-9-14)10-15-11-19-16(3,4)20-15/h5-9,13,15H,10-11H2,1-4H3/t15-,17+/m1/s1
InChIKeyBTOUUNPZEGMBLF-WBVHZDCISA-N
MW273.38 g/mol
LogP3.65
Rot. Bonds4

About (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile

(2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile (PubChem CID 10612319) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile
PubChem CID10612319
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile
SMILESCC(C)[C@@](C#N)(C[C@@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13(2)17(12-18,14-8-6-5-7-9-14)10-15-11-19-16(3,4)20-15/h5-9,13,15H,10-11H2,1-4H3/t15-,17+/m1/s1
InChIKeyBTOUUNPZEGMBLF-WBVHZDCISA-N
XLogP3.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile?
The IUPAC name of (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile (CID 10612319) is (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile.
What is the SMILES notation for (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile?
The canonical SMILES for (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile is CC(C)[C@@](C#N)(C[C@@H]1COC(C)(C)O1)c1ccccc1.
What is the InChIKey of (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile?
The InChIKey is BTOUUNPZEGMBLF-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(2)17(12-18,14-8-6-5-7-9-14)10-15-11-19-16(3,4)20-15/h5-9,13,15H,10-11H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile?
(2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile has a molecular weight of 273.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile is sourced from PubChem (CID 10612319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).