[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone

C13H21NO3 — CID 99782883

IUPAC[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO3/c15-13(12-6-3-8-16-12)14-7-9-17-11-5-2-1-4-10(11)14/h10-12H,1-9H2/t10-,11+,12+/m0/s1
InChIKeyBZLHCYUKCYVCMG-QJPTWQEYSA-N
MW239.31 g/mol
LogP1.34
Rot. Bonds1

About [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone

[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 99782883) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID99782883
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO3/c15-13(12-6-3-8-16-12)14-7-9-17-11-5-2-1-4-10(11)14/h10-12H,1-9H2/t10-,11+,12+/m0/s1
InChIKeyBZLHCYUKCYVCMG-QJPTWQEYSA-N
XLogP1.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyloxolan-2-yl)methanone
CID 71916803
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 120975238
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103978400
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(pyrrolidin-2-yl)methanone
CID 60793290
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone
CID 71940632
(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one
CID 126800408
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone
CID 120789174
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate
CID 145372138

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone (CID 99782883) is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone is O=C([C@H]1CCCO1)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is BZLHCYUKCYVCMG-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H21NO3/c15-13(12-6-3-8-16-12)14-7-9-17-11-5-2-1-4-10(11)14/h10-12H,1-9H2/t10-,11+,12+/m0/s1.
What are the key properties of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone?
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 239.31 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 99782883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).