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

C13H26N2O — CID 146507365

IUPAC(4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESCCCC[C@H](C)N1CC[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C13H26N2O/c1-3-4-5-11(2)15-8-6-12-13(10-15)16-9-7-14-12/h11-14H,3-10H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyBVFOICKOIMLZFB-AVGNSLFASA-N
MW226.36 g/mol
LogP1.63
Rot. Bonds4

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

(4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (PubChem CID 146507365) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
PubChem CID146507365
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESCCCC[C@H](C)N1CC[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C13H26N2O/c1-3-4-5-11(2)15-8-6-12-13(10-15)16-9-7-14-12/h11-14H,3-10H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyBVFOICKOIMLZFB-AVGNSLFASA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 134177948
(4aR,8aR)-6-propan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 134168248
(5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine
CID 134168202
3-cyclopropyl-1-hexan-2-yl-1,4-diazepane
CID 64950354
ethane;6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 177206108
3-cyclopropyl-1-octan-2-ylpiperazine
CID 64925345
1-hexan-2-yl-4-propan-2-ylpiperidine
CID 67564256
(4aS,8aR)-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine;molecular hydrogen
CID 164555227
3-cyclopropyl-1-heptan-2-yl-1,4-diazepane
CID 64945390
4-[(2S)-hexan-2-yl]morpholine
CID 124506548
6-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine;hydrochloride
CID 131160100
1-hexan-2-yl-1,5-diazocane
CID 62200653

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (CID 146507365) is (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is CCCC[C@H](C)N1CC[C@@H]2NCCO[C@H]2C1.
What is the InChIKey of (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The InChIKey is BVFOICKOIMLZFB-AVGNSLFASA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-4-5-11(2)15-8-6-12-13(10-15)16-9-7-14-12/h11-14H,3-10H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
(4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine has a molecular weight of 226.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 146507365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).