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

C9H17NO — CID 89166362

IUPAC(7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCC[C@H]1C[C@H]2COCCN2C1
InChIInChI=1S/C9H17NO/c1-2-8-5-9-7-11-4-3-10(9)6-8/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyCGUHTUIVRWQKGO-IUCAKERBSA-N
MW155.24 g/mol
LogP1.12
Rot. Bonds1

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

(7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 89166362) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID89166362
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCC[C@H]1C[C@H]2COCCN2C1
InChIInChI=1S/C9H17NO/c1-2-8-5-9-7-11-4-3-10(9)6-8/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyCGUHTUIVRWQKGO-IUCAKERBSA-N
XLogP1.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (CID 89166362) is (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is CC[C@H]1C[C@H]2COCCN2C1.
What is the InChIKey of (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is CGUHTUIVRWQKGO-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17NO/c1-2-8-5-9-7-11-4-3-10(9)6-8/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
(7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 155.24 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 89166362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).