ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one

C13H26N2O2 — CID 144812637

IUPACethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one
SMILESCC.CC(C)C1(C)COC(=O)NC2CNCC21
InChIInChI=1S/C11H20N2O2.C2H6/c1-7(2)11(3)6-15-10(14)13-9-5-12-4-8(9)11;1-2/h7-9,12H,4-6H2,1-3H3,(H,13,14);1-2H3
InChIKeyFTRGXRBDHVRENW-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.00
Rot. Bonds1

About ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one

ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one (PubChem CID 144812637) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one.

Molecular Properties

Compound Nameethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one
PubChem CID144812637
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one
SMILESCC.CC(C)C1(C)COC(=O)NC2CNCC21
InChIInChI=1S/C11H20N2O2.C2H6/c1-7(2)11(3)6-15-10(14)13-9-5-12-4-8(9)11;1-2/h7-9,12H,4-6H2,1-3H3,(H,13,14);1-2H3
InChIKeyFTRGXRBDHVRENW-UHFFFAOYSA-N
XLogP2.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one with MolForge

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Related Compounds

4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazin-2-one
CID 115011464
(3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 69029227
6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexane
CID 130919289
(4S)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
CID 171188455
(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
CID 171187073
(4R)-5,5-difluoro-4-(4-propan-2-ylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187698
(4aR,8aR)-1,4,4a,5,6,7,8,8a-octahydropyrido[3,4-d][1,3]oxazin-2-one
CID 124674375
4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one
CID 130057017
ethane;4-propan-2-yl-1,3-oxazolidin-2-one
CID 143133628
5,5-dimethyl-4-[(Z)-prop-1-enyl]-1,3-oxazinan-2-one
CID 144545689
(4aR,8aR)-1,4,4a,5,6,7,8,8a-octahydropyrido[4,3-d][1,3]oxazin-2-one;hydrochloride
CID 139531321
(4S)-4-cyclopropyl-4-methyl-1,3-oxazolidin-2-one
CID 124509752

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one?
The IUPAC name of ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one (CID 144812637) is ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one.
What is the SMILES notation for ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one?
The canonical SMILES for ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one is CC.CC(C)C1(C)COC(=O)NC2CNCC21.
What is the InChIKey of ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one?
The InChIKey is FTRGXRBDHVRENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C2H6/c1-7(2)11(3)6-15-10(14)13-9-5-12-4-8(9)11;1-2/h7-9,12H,4-6H2,1-3H3,(H,13,14);1-2H3.
What are the key properties of ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one?
ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one has a molecular weight of 242.36 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-5-propan-2-yl-4,5a,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-d][1,3]oxazepin-2-one is sourced from PubChem (CID 144812637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).