(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile

C16H18N2O2 — CID 134864071

IUPAC(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
SMILESCC1(C)[C@H](C#N)CC2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C16H18N2O2/c1-16(2)12(9-17)8-13-15(19)20-10-14(18(13)16)11-6-4-3-5-7-11/h3-7,12-14H,8,10H2,1-2H3/t12-,13?,14+/m0/s1
InChIKeyKXPXOPFPYDPECS-SMEJFCCLSA-N
MW270.33 g/mol
LogP2.28
Rot. Bonds1

About (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile

(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile (PubChem CID 134864071) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile.

Molecular Properties

Compound Name(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
PubChem CID134864071
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
SMILESCC1(C)[C@H](C#N)CC2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C16H18N2O2/c1-16(2)12(9-17)8-13-15(19)20-10-14(18(13)16)11-6-4-3-5-7-11/h3-7,12-14H,8,10H2,1-2H3/t12-,13?,14+/m0/s1
InChIKeyKXPXOPFPYDPECS-SMEJFCCLSA-N
XLogP2.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile with MolForge

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Related Compounds

methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
CID 134971092
(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
CID 11429228
(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 100932164
2-oxo-4-phenyloxolane-3-carbonitrile
CID 12932810
(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 25179616
(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one
CID 102012783
(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one
CID 102001597
(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 101115156
(2S)-2-[(5S)-2-oxo-5-phenylmorpholin-4-yl]-2-phenylacetonitrile
CID 11833214
6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one
CID 57314163
(4S)-3-(2-oxoethenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 10420408
4-phenyl-3-prop-2-ynyl-1,3-oxazolidin-2-one
CID 73115367

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile?
The IUPAC name of (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile (CID 134864071) is (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile.
What is the SMILES notation for (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile?
The canonical SMILES for (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile is CC1(C)[C@H](C#N)CC2C(=O)OC[C@H](c3ccccc3)N21.
What is the InChIKey of (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile?
The InChIKey is KXPXOPFPYDPECS-SMEJFCCLSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(2)12(9-17)8-13-15(19)20-10-14(18(13)16)11-6-4-3-5-7-11/h3-7,12-14H,8,10H2,1-2H3/t12-,13?,14+/m0/s1.
What are the key properties of (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile?
(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile is sourced from PubChem (CID 134864071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).