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

C14H15N3O2 — CID 13131099

IUPAC(3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile
SMILESCOc1ccc([C@H]2[C@H](C#N)CON2CCC#N)cc1
InChIInChI=1S/C14H15N3O2/c1-18-13-5-3-11(4-6-13)14-12(9-16)10-19-17(14)8-2-7-15/h3-6,12,14H,2,8,10H2,1H3/t12-,14+/m1/s1
InChIKeyNADMOWUNLVGOMF-OCCSQVGLSA-N
MW257.29 g/mol
LogP2.04
Rot. Bonds4

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

(3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile (PubChem CID 13131099) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile
PubChem CID13131099
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile
SMILESCOc1ccc([C@H]2[C@H](C#N)CON2CCC#N)cc1
InChIInChI=1S/C14H15N3O2/c1-18-13-5-3-11(4-6-13)14-12(9-16)10-19-17(14)8-2-7-15/h3-6,12,14H,2,8,10H2,1H3/t12-,14+/m1/s1
InChIKeyNADMOWUNLVGOMF-OCCSQVGLSA-N
XLogP2.04
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile
CID 15359099
2-(4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 172635786
5-[4-(4-methoxyphenyl)piperidin-1-yl]pentanenitrile
CID 71985476
2-(4-methoxyphenyl)cycloheptane-1-carbonitrile
CID 82242717
3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 82115258
(3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile
CID 67707263
(2S,3R)-1,4-diethyl-2,3-bis(4-methoxyphenyl)piperazine
CID 11013665
3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile
CID 132576519
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
3-(4-methoxyphenyl)-2-propyloxaziridine
CID 22034391

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile?
The IUPAC name of (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile (CID 13131099) is (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile.
What is the SMILES notation for (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile?
The canonical SMILES for (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile is COc1ccc([C@H]2[C@H](C#N)CON2CCC#N)cc1.
What is the InChIKey of (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile?
The InChIKey is NADMOWUNLVGOMF-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-18-13-5-3-11(4-6-13)14-12(9-16)10-19-17(14)8-2-7-15/h3-6,12,14H,2,8,10H2,1H3/t12-,14+/m1/s1.
What are the key properties of (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile?
(3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile is sourced from PubChem (CID 13131099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).