3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

C7H13NO — CID 54448419

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESC1CC2COCCN2C1
InChIInChI=1S/C7H13NO/c1-2-7-6-9-5-4-8(7)3-1/h7H,1-6H2
InChIKeyWTFBCXIXTUSYKL-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.48
Rot. Bonds

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 54448419) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID54448419
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESC1CC2COCCN2C1
InChIInChI=1S/C7H13NO/c1-2-7-6-9-5-4-8(7)3-1/h7H,1-6H2
InChIKeyWTFBCXIXTUSYKL-UHFFFAOYSA-N
XLogP0.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (CID 54448419) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is C1CC2COCCN2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is WTFBCXIXTUSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-2-7-6-9-5-4-8(7)3-1/h7H,1-6H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 127.19 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 54448419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).