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

C12H21NO2 — CID 101240731

IUPAC(4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
SMILESCCCCN1C[C@@H]2CCCC[C@@H]2OC1=O
InChIInChI=1S/C12H21NO2/c1-2-3-8-13-9-10-6-4-5-7-11(10)15-12(13)14/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyKGOYBYKKWLERRA-QWRGUYRKSA-N
MW211.30 g/mol
LogP2.80
Rot. Bonds3

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

(4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one (PubChem CID 101240731) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
PubChem CID101240731
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
SMILESCCCCN1C[C@@H]2CCCC[C@@H]2OC1=O
InChIInChI=1S/C12H21NO2/c1-2-3-8-13-9-10-6-4-5-7-11(10)15-12(13)14/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyKGOYBYKKWLERRA-QWRGUYRKSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The IUPAC name of (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one (CID 101240731) is (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one.
What is the SMILES notation for (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The canonical SMILES for (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one is CCCCN1C[C@@H]2CCCC[C@@H]2OC1=O.
What is the InChIKey of (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The InChIKey is KGOYBYKKWLERRA-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-8-13-9-10-6-4-5-7-11(10)15-12(13)14/h10-11H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
(4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one has a molecular weight of 211.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-butyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one is sourced from PubChem (CID 101240731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).