(3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile

C15H13N3O2 — CID 15359099

IUPAC(3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile
SMILESN#CCCN1OC[C@H](C#N)[C@@H]1c1cc2ccccc2o1
InChIInChI=1S/C15H13N3O2/c16-6-3-7-18-15(12(9-17)10-19-18)14-8-11-4-1-2-5-13(11)20-14/h1-2,4-5,8,12,15H,3,7,10H2/t12-,15+/m0/s1
InChIKeyLHFMLZVBFYHNRE-SWLSCSKDSA-N
MW267.29 g/mol
LogP2.77
Rot. Bonds3

About (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile

(3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile (PubChem CID 15359099) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile
PubChem CID15359099
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name(3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile
SMILESN#CCCN1OC[C@H](C#N)[C@@H]1c1cc2ccccc2o1
InChIInChI=1S/C15H13N3O2/c16-6-3-7-18-15(12(9-17)10-19-18)14-8-11-4-1-2-5-13(11)20-14/h1-2,4-5,8,12,15H,3,7,10H2/t12-,15+/m0/s1
InChIKeyLHFMLZVBFYHNRE-SWLSCSKDSA-N
XLogP2.77
TPSA73.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile?
The IUPAC name of (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile (CID 15359099) is (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile.
What is the SMILES notation for (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile?
The canonical SMILES for (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile is N#CCCN1OC[C@H](C#N)[C@@H]1c1cc2ccccc2o1.
What is the InChIKey of (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile?
The InChIKey is LHFMLZVBFYHNRE-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-6-3-7-18-15(12(9-17)10-19-18)14-8-11-4-1-2-5-13(11)20-14/h1-2,4-5,8,12,15H,3,7,10H2/t12-,15+/m0/s1.
What are the key properties of (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile?
(3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(1-benzofuran-2-yl)-2-(2-cyanoethyl)-1,2-oxazolidine-4-carbonitrile is sourced from PubChem (CID 15359099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).