(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile

C16H22N2O2 — CID 11601513

IUPAC(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile
SMILESC[C@H](N[C@](C)(C#N)[C@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-12(13-8-6-5-7-9-13)18-16(4,11-17)14-10-19-15(2,3)20-14/h5-9,12,14,18H,10H2,1-4H3/t12-,14+,16+/m0/s1
InChIKeyQFYLPGLFYUENSF-JGGQBBKZSA-N
MW274.36 g/mol
LogP2.77
Rot. Bonds4

About (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile (PubChem CID 11601513) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile
PubChem CID11601513
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile
SMILESC[C@H](N[C@](C)(C#N)[C@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-12(13-8-6-5-7-9-13)18-16(4,11-17)14-10-19-15(2,3)20-14/h5-9,12,14,18H,10H2,1-4H3/t12-,14+,16+/m0/s1
InChIKeyQFYLPGLFYUENSF-JGGQBBKZSA-N
XLogP2.77
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-(1-phenylethyl)ethanamine
CID 72529243
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 66953641
(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine
CID 102079093
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1R)-1-phenylethyl]pentan-1-amine
CID 15426191
(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-methylhexanenitrile
CID 134918767
(2S)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-methylhexanenitrile
CID 134870587
(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol
CID 135013606
2-methyl-2-(1-phenylethylamino)propan-1-ol
CID 60720568
tert-butyl-[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-2-methylpentoxy]-diphenylsilane
CID 141485300
ethane;N-(1-phenylethyl)prop-1-en-2-amine
CID 142973313
2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 58241667
[(2,2-dimethyl-1,3-dioxolan-4-yl)-diphenylmethyl] dihydrogen phosphate
CID 175299267

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile (CID 11601513) is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile is C[C@H](N[C@](C)(C#N)[C@H]1COC(C)(C)O1)c1ccccc1.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile?
The InChIKey is QFYLPGLFYUENSF-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(13-8-6-5-7-9-13)18-16(4,11-17)14-10-19-15(2,3)20-14/h5-9,12,14,18H,10H2,1-4H3/t12-,14+,16+/m0/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile?
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile has a molecular weight of 274.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile is sourced from PubChem (CID 11601513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).