(3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile

C15H17N3O3 — CID 10016905

IUPAC(3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile
SMILESCOc1ccc([C@H]2[C@H](C#N)CON2CCC#N)cc1OC
InChIInChI=1S/C15H17N3O3/c1-19-13-5-4-11(8-14(13)20-2)15-12(9-17)10-21-18(15)7-3-6-16/h4-5,8,12,15H,3,7,10H2,1-2H3/t12-,15+/m1/s1
InChIKeyGEASTLXLYWTMSA-DOMZBBRYSA-N
MW287.32 g/mol
LogP2.05
Rot. Bonds5

About (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile

(3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile (PubChem CID 10016905) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile
PubChem CID10016905
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile
SMILESCOc1ccc([C@H]2[C@H](C#N)CON2CCC#N)cc1OC
InChIInChI=1S/C15H17N3O3/c1-19-13-5-4-11(8-14(13)20-2)15-12(9-17)10-21-18(15)7-3-6-16/h4-5,8,12,15H,3,7,10H2,1-2H3/t12-,15+/m1/s1
InChIKeyGEASTLXLYWTMSA-DOMZBBRYSA-N
XLogP2.05
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile
CID 13131099
(3S,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile
CID 131863197
2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile
CID 13131086
(3R,5R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-5-carbonitrile
CID 10062586
2-(2-cyanoethyl)-3-(furan-2-yl)-1,2-oxazolidine-4-carbonitrile
CID 11009391
3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile
CID 94698512
(3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile
CID 15359099
3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
CID 3859836
2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980138
3-(3,4-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352701
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
2,5-bis(3,4-dimethoxyphenyl)oxolane
CID 13491508

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile?
The IUPAC name of (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile (CID 10016905) is (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile.
What is the SMILES notation for (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile?
The canonical SMILES for (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile is COc1ccc([C@H]2[C@H](C#N)CON2CCC#N)cc1OC.
What is the InChIKey of (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile?
The InChIKey is GEASTLXLYWTMSA-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-19-13-5-4-11(8-14(13)20-2)15-12(9-17)10-21-18(15)7-3-6-16/h4-5,8,12,15H,3,7,10H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile?
(3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile has a molecular weight of 287.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile is sourced from PubChem (CID 10016905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).