(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C17H20N2O4 — CID 22844951

IUPAC(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC[C@@H]1COC(=O)N1[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C17H20N2O4/c1-4-11-9-22-16(21)19(11)14-12-7-10(8-18)5-6-13(12)23-17(2,3)15(14)20/h5-7,11,14-15,20H,4,9H2,1-3H3/t11-,14+,15-/m1/s1
InChIKeyGDHFYKKTIHJUFF-BYCMXARLSA-N
MW316.36 g/mol
LogP2.36
Rot. Bonds2

About (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22844951) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID22844951
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC[C@@H]1COC(=O)N1[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C17H20N2O4/c1-4-11-9-22-16(21)19(11)14-12-7-10(8-18)5-6-13(12)23-17(2,3)15(14)20/h5-7,11,14-15,20H,4,9H2,1-3H3/t11-,14+,15-/m1/s1
InChIKeyGDHFYKKTIHJUFF-BYCMXARLSA-N
XLogP2.36
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 22844951) is (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC[C@@H]1COC(=O)N1[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is GDHFYKKTIHJUFF-BYCMXARLSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-11-9-22-16(21)19(11)14-12-7-10(8-18)5-6-13(12)23-17(2,3)15(14)20/h5-7,11,14-15,20H,4,9H2,1-3H3/t11-,14+,15-/m1/s1.
What are the key properties of (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22844951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).