(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

C17H20N2O3 — CID 13151176

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCCC2=O)[C@@H]1O
InChIInChI=1S/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h6-7,9,15-16,21H,3-5,8H2,1-2H3/t15-,16+/m1/s1
InChIKeyIEKDJVUNXSQUHG-CVEARBPZSA-N
MW300.36 g/mol
LogP2.14
Rot. Bonds1

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 13151176) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID13151176
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCCC2=O)[C@@H]1O
InChIInChI=1S/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h6-7,9,15-16,21H,3-5,8H2,1-2H3/t15-,16+/m1/s1
InChIKeyIEKDJVUNXSQUHG-CVEARBPZSA-N
XLogP2.14
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 13151176) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCCC2=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is IEKDJVUNXSQUHG-CVEARBPZSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h6-7,9,15-16,21H,3-5,8H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 13151176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).