(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile

C17H23NO2 — CID 877824

IUPAC(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile
SMILESCOc1ccccc1[C@H](CC#N)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C17H23NO2/c1-17(2)12-13(9-11-20-17)14(8-10-18)15-6-4-5-7-16(15)19-3/h4-7,13-14H,8-9,11-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyYVMJVMVBULDODL-UONOGXRCSA-N
MW273.38 g/mol
LogP3.90
Rot. Bonds4

About (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile

(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile (PubChem CID 877824) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile
PubChem CID877824
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile
SMILESCOc1ccccc1[C@H](CC#N)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C17H23NO2/c1-17(2)12-13(9-11-20-17)14(8-10-18)15-6-4-5-7-16(15)19-3/h4-7,13-14H,8-9,11-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyYVMJVMVBULDODL-UONOGXRCSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol
CID 3610492
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7076977
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077135
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1119799
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile
CID 907270
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate
CID 7410046
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-(4-methoxyphenyl)methanimine
CID 7364115
ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate
CID 7282841

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile?
The IUPAC name of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile (CID 877824) is (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile?
The canonical SMILES for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile is COc1ccccc1[C@H](CC#N)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile?
The InChIKey is YVMJVMVBULDODL-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2)12-13(9-11-20-17)14(8-10-18)15-6-4-5-7-16(15)19-3/h4-7,13-14H,8-9,11-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile?
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile has a molecular weight of 273.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile is sourced from PubChem (CID 877824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).