(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile

C19H22N2O4 — CID 15007591

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC(C)OC1=CC(=O)N([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C1
InChIInChI=1S/C19H22N2O4/c1-11(2)24-13-8-16(22)21(10-13)17-14-7-12(9-20)5-6-15(14)25-19(3,4)18(17)23/h5-8,11,17-18,23H,10H2,1-4H3/t17-,18+/m1/s1
InChIKeyKZQXWKJKXQASJH-MSOLQXFVSA-N
MW342.40 g/mol
LogP2.28
Rot. Bonds3

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 15007591) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID15007591
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC(C)OC1=CC(=O)N([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C1
InChIInChI=1S/C19H22N2O4/c1-11(2)24-13-8-16(22)21(10-13)17-14-7-12(9-20)5-6-15(14)25-19(3,4)18(17)23/h5-8,11,17-18,23H,10H2,1-4H3/t17-,18+/m1/s1
InChIKeyKZQXWKJKXQASJH-MSOLQXFVSA-N
XLogP2.28
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 15007591) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile is CC(C)OC1=CC(=O)N([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C1.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is KZQXWKJKXQASJH-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11(2)24-13-8-16(22)21(10-13)17-14-7-12(9-20)5-6-15(14)25-19(3,4)18(17)23/h5-8,11,17-18,23H,10H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 15007591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).