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

C7H14N2O — CID 134179838

IUPAC(4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine
SMILESC1CC2NCCO[C@@H]2CN1
InChIInChI=1S/C7H14N2O/c1-2-8-5-7-6(1)9-3-4-10-7/h6-9H,1-5H2/t6?,7-/m1/s1
InChIKeyWLBRGEHVDQKNGJ-COBSHVIPSA-N
MW142.20 g/mol
LogP-0.66
Rot. Bonds

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

(4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine (PubChem CID 134179838) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine
PubChem CID134179838
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name(4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine
SMILESC1CC2NCCO[C@@H]2CN1
InChIInChI=1S/C7H14N2O/c1-2-8-5-7-6(1)9-3-4-10-7/h6-9H,1-5H2/t6?,7-/m1/s1
InChIKeyWLBRGEHVDQKNGJ-COBSHVIPSA-N
XLogP-0.66
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine?
The IUPAC name of (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine (CID 134179838) is (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine is C1CC2NCCO[C@@H]2CN1.
What is the InChIKey of (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine?
The InChIKey is WLBRGEHVDQKNGJ-COBSHVIPSA-N. The full InChI is InChI=1S/C7H14N2O/c1-2-8-5-7-6(1)9-3-4-10-7/h6-9H,1-5H2/t6?,7-/m1/s1.
What are the key properties of (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine?
(4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine has a molecular weight of 142.20 g/mol, XLogP of -0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 134179838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).