4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile

C16H16N2O4 — CID 121248302

IUPAC4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile
SMILESC[C@]1(COc2ccc(C#N)cc2)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H16N2O4/c1-16(10-21-12-6-4-11(9-17)5-7-12)15(20)18-8-2-3-13(18)14(19)22-16/h4-7,13H,2-3,8,10H2,1H3/t13-,16+/m0/s1
InChIKeyNQLMBZWGJYIPDI-XJKSGUPXSA-N
MW300.31 g/mol
LogP1.24
Rot. Bonds3

About 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile

4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile (PubChem CID 121248302) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile
PubChem CID121248302
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile
SMILESC[C@]1(COc2ccc(C#N)cc2)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H16N2O4/c1-16(10-21-12-6-4-11(9-17)5-7-12)15(20)18-8-2-3-13(18)14(19)22-16/h4-7,13H,2-3,8,10H2,1H3/t13-,16+/m0/s1
InChIKeyNQLMBZWGJYIPDI-XJKSGUPXSA-N
XLogP1.24
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile with MolForge

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Related Compounds

4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile
CID 140721773
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile
CID 121248198
(3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 134934764
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-4-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 134474937
4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride
CID 72711935
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 18147688
4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile
CID 135383082
4-[[1-(dimethylamino)cyclopentyl]methoxy]benzonitrile
CID 23087108
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile (CID 121248302) is 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile is C[C@]1(COc2ccc(C#N)cc2)OC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile?
The InChIKey is NQLMBZWGJYIPDI-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-16(10-21-12-6-4-11(9-17)5-7-12)15(20)18-8-2-3-13(18)14(19)22-16/h4-7,13H,2-3,8,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile?
4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile has a molecular weight of 300.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 121248302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).