(4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine

C11H22N2O — CID 176925201

IUPAC(4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
SMILESCCCCN1CCO[C@H]2CCNC[C@@H]21
InChIInChI=1S/C11H22N2O/c1-2-3-6-13-7-8-14-11-4-5-12-9-10(11)13/h10-12H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyZGKQMAAVCDVWNX-QWRGUYRKSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds3

About (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine

(4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine (PubChem CID 176925201) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
PubChem CID176925201
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
SMILESCCCCN1CCO[C@H]2CCNC[C@@H]21
InChIInChI=1S/C11H22N2O/c1-2-3-6-13-7-8-14-11-4-5-12-9-10(11)13/h10-12H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyZGKQMAAVCDVWNX-QWRGUYRKSA-N
XLogP0.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine with MolForge

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Related Compounds

1-butyl-2-cyclopropylpiperazine
CID 64833159
(4aS,8aR)-4-propan-2-yl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
CID 166493348
(4aR,8aS)-4-propan-2-yl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
CID 166493668
2-cyclohexyl-1-hexylpiperazine
CID 64846644
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
CID 55070945
4-(2-piperidin-3-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62355656
2-(1-butylpiperazin-2-yl)acetaldehyde
CID 54035892
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-ethyl-2-(ethylamino)pentan-1-ol
CID 106809456
4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 131107710
(4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 130608552
4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 131137093
(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 130608443

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine (CID 176925201) is (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine is CCCCN1CCO[C@H]2CCNC[C@@H]21.
What is the InChIKey of (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine?
The InChIKey is ZGKQMAAVCDVWNX-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H22N2O/c1-2-3-6-13-7-8-14-11-4-5-12-9-10(11)13/h10-12H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine?
(4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine has a molecular weight of 198.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine is sourced from PubChem (CID 176925201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).