4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one

C12H21NO2 — CID 5124943

IUPAC4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
SMILESCC(C)CC1NC(=O)OC2CCCCC12
InChIInChI=1S/C12H21NO2/c1-8(2)7-10-9-5-3-4-6-11(9)15-12(14)13-10/h8-11H,3-7H2,1-2H3,(H,13,14)
InChIKeyNUBVWHYSPQINDL-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.70
Rot. Bonds2

About 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one

4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one (PubChem CID 5124943) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
PubChem CID5124943
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
SMILESCC(C)CC1NC(=O)OC2CCCCC12
InChIInChI=1S/C12H21NO2/c1-8(2)7-10-9-5-3-4-6-11(9)15-12(14)13-10/h8-11H,3-7H2,1-2H3,(H,13,14)
InChIKeyNUBVWHYSPQINDL-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one with MolForge

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Related Compounds

5-Methyl-2-(propan-2-yl)cyclohexyl cyclohexylcarbamate
CID 22978781
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-cyclohexylcarbamate
CID 59044268
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-cyclohexylcarbamate
CID 51682697
2-methylcyclohexyl N-cyclohexylcarbamate
CID 5128034
(4R,6S)-4-ethyl-6-(2-methylpropyl)-1,3-oxazinan-2-one
CID 11389810
(4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
CID 162410546
Benzo[d][1,3]-oxazin-2-one, perhydro-4-methyl-
CID 557478
1,3-Benzoxazin-2-one, trans-octahydro-
CID 12809816
1,3-Benzoxazin-2-one, cis-octahydro-
CID 91691184
(4S,6S)-4-cyclohexyl-6-(2-methylpropyl)-1,3-oxazinan-2-one
CID 101155621
Octahydro-2H-3,1-benzoxazin-2-one
CID 12809823
1,2,3,4,4a,5,6,7,8,8a-Decahydroquinolin-4-yl carbamate
CID 20204643

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one?
The IUPAC name of 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one (CID 5124943) is 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one.
What is the SMILES notation for 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one?
The canonical SMILES for 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one is CC(C)CC1NC(=O)OC2CCCCC12.
What is the InChIKey of 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one?
The InChIKey is NUBVWHYSPQINDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8(2)7-10-9-5-3-4-6-11(9)15-12(14)13-10/h8-11H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one?
4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one has a molecular weight of 211.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one is sourced from PubChem (CID 5124943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).