(4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one

C9H15NO2 — CID 12809817

IUPAC(4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
SMILESCN1C[C@H]2CCCC[C@H]2OC1=O
InChIInChI=1S/C9H15NO2/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyCPBGYZIAVRIJHL-HTQZYQBOSA-N
MW169.22 g/mol
LogP1.63
Rot. Bonds

About (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one

(4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one (PubChem CID 12809817) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
PubChem CID12809817
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
SMILESCN1C[C@H]2CCCC[C@H]2OC1=O
InChIInChI=1S/C9H15NO2/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyCPBGYZIAVRIJHL-HTQZYQBOSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-Oxo-3-methyl-cis-perhydro-1,3-benzoxazine
CID 91692118
3-Methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 13172216
1,3-Benzoxazin-2-one, trans-octahydro-
CID 12809816
(4aR,8aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 13172218
1,3-Benzoxazin-2-one, cis-octahydro-
CID 91691184
4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
CID 59871607
3,4a-Dimethyl-4,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one
CID 59871616
Tert-butyl 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboxylate
CID 68240710
Tert-butyl 4-(cyclohexylmethoxy)piperidine-1-carboxylate
CID 91187513
Tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate
CID 175095680
[(1R,2S)-2-propan-2-ylcyclohexyl] piperidine-1-carboxylate
CID 176856922
3,4,4a,5,6,7,8,8a-Octahydrobenzo[e][1,3]oxazin-2-one
CID 533886

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The IUPAC name of (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one (CID 12809817) is (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one.
What is the SMILES notation for (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The canonical SMILES for (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one is CN1C[C@H]2CCCC[C@H]2OC1=O.
What is the InChIKey of (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The InChIKey is CPBGYZIAVRIJHL-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
(4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one is sourced from PubChem (CID 12809817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).