(4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one

C12H21NO2 — CID 15481138

IUPAC(4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
SMILESCC(C)[C@@H]1OC(=O)N[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C12H21NO2/c1-8(2)10-9-6-4-5-7-12(9,3)13-11(14)15-10/h8-10H,4-7H2,1-3H3,(H,13,14)/t9-,10-,12-/m0/s1
InChIKeyOAVWYDAYXPUYIK-NHCYSSNCSA-N
MW211.30 g/mol
LogP2.70
Rot. Bonds1

About (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one

(4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one (PubChem CID 15481138) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
PubChem CID15481138
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
SMILESCC(C)[C@@H]1OC(=O)N[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C12H21NO2/c1-8(2)10-9-6-4-5-7-12(9,3)13-11(14)15-10/h8-10H,4-7H2,1-3H3,(H,13,14)/t9-,10-,12-/m0/s1
InChIKeyOAVWYDAYXPUYIK-NHCYSSNCSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one with MolForge

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Related Compounds

(4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 11075727
(4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
CID 162410546
8a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 59871613
2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile
CID 11806637
4-Cyclohexyl-4-methyl-1,3-oxazinan-2-one
CID 105450803
4,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 130023939

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one?
The IUPAC name of (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one (CID 15481138) is (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one.
What is the SMILES notation for (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one?
The canonical SMILES for (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one is CC(C)[C@@H]1OC(=O)N[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one?
The InChIKey is OAVWYDAYXPUYIK-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8(2)10-9-6-4-5-7-12(9,3)13-11(14)15-10/h8-10H,4-7H2,1-3H3,(H,13,14)/t9-,10-,12-/m0/s1.
What are the key properties of (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one?
(4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one has a molecular weight of 211.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one is sourced from PubChem (CID 15481138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).