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

C9H17NO2 — CID 140867579

IUPAC1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESCC(O)[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C9H17NO2/c1-7(11)9-5-10-4-2-3-8(10)6-12-9/h7-9,11H,2-6H2,1H3/t7?,8-,9-/m0/s1
InChIKeyYYXVRXWOYQHGST-NPPUSCPJSA-N
MW171.24 g/mol
LogP0.23
Rot. Bonds1

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

1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (PubChem CID 140867579) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.

Molecular Properties

Compound Name1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
PubChem CID140867579
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESCC(O)[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C9H17NO2/c1-7(11)9-5-10-4-2-3-8(10)6-12-9/h7-9,11H,2-6H2,1H3/t7?,8-,9-/m0/s1
InChIKeyYYXVRXWOYQHGST-NPPUSCPJSA-N
XLogP0.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The IUPAC name of 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (CID 140867579) is 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.
What is the SMILES notation for 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The canonical SMILES for 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is CC(O)[C@@H]1CN2CCC[C@H]2CO1.
What is the InChIKey of 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The InChIKey is YYXVRXWOYQHGST-NPPUSCPJSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(11)9-5-10-4-2-3-8(10)6-12-9/h7-9,11H,2-6H2,1H3/t7?,8-,9-/m0/s1.
What are the key properties of 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol has a molecular weight of 171.24 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is sourced from PubChem (CID 140867579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).