(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile

C18H20N2O3 — CID 54025901

IUPAC(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCN(C1=CC(=O)CC1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C18H20N2O3/c1-18(2)17(22)16(20(3)12-5-6-13(21)9-12)14-8-11(10-19)4-7-15(14)23-18/h4,7-9,16-17,22H,5-6H2,1-3H3/t16-,17+/m0/s1
InChIKeyLCDMTZWQUOHJLJ-DLBZAZTESA-N
MW312.37 g/mol
LogP2.31
Rot. Bonds2

About (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 54025901) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID54025901
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCN(C1=CC(=O)CC1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C18H20N2O3/c1-18(2)17(22)16(20(3)12-5-6-13(21)9-12)14-8-11(10-19)4-7-15(14)23-18/h4,7-9,16-17,22H,5-6H2,1-3H3/t16-,17+/m0/s1
InChIKeyLCDMTZWQUOHJLJ-DLBZAZTESA-N
XLogP2.31
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile (CID 54025901) is (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile is CN(C1=CC(=O)CC1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is LCDMTZWQUOHJLJ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2)17(22)16(20(3)12-5-6-13(21)9-12)14-8-11(10-19)4-7-15(14)23-18/h4,7-9,16-17,22H,5-6H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 312.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 54025901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).