(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

C8H15NO — CID 66669454

IUPAC(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESC[C@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C8H15NO/c1-7-5-9-4-2-3-8(9)6-10-7/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyUBMVUISEIKGJGA-YUMQZZPRSA-N
MW141.21 g/mol
LogP0.87
Rot. Bonds

About (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 66669454) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID66669454
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESC[C@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C8H15NO/c1-7-5-9-4-2-3-8(9)6-10-7/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyUBMVUISEIKGJGA-YUMQZZPRSA-N
XLogP0.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (CID 66669454) is (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is C[C@H]1CN2CCC[C@H]2CO1.
What is the InChIKey of (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is UBMVUISEIKGJGA-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H15NO/c1-7-5-9-4-2-3-8(9)6-10-7/h7-8H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 141.21 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 66669454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).