(3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C9H17NO — CID 66806625

IUPAC(3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESC[C@H]1CO[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C9H17NO/c1-7-6-11-9-5-3-2-4-8(9)10-7/h7-10H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyZSVPXTJWIARPJI-DJLDLDEBSA-N
MW155.24 g/mol
LogP1.31
Rot. Bonds

About (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

(3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 66806625) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name(3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID66806625
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESC[C@H]1CO[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C9H17NO/c1-7-6-11-9-5-3-2-4-8(9)10-7/h7-10H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyZSVPXTJWIARPJI-DJLDLDEBSA-N
XLogP1.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 66806625) is (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is C[C@H]1CO[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is ZSVPXTJWIARPJI-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H17NO/c1-7-6-11-9-5-3-2-4-8(9)10-7/h7-10H,2-6H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
(3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 155.24 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 66806625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).