6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

C8H13NO3 — CID 164875999

IUPAC6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESO=C1COCC2CCC(CO)N12
InChIInChI=1S/C8H13NO3/c10-3-6-1-2-7-4-12-5-8(11)9(6)7/h6-7,10H,1-5H2
InChIKeyOKLJKZVDTFQLPC-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.63
Rot. Bonds1

About 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (PubChem CID 164875999) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
PubChem CID164875999
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESO=C1COCC2CCC(CO)N12
InChIInChI=1S/C8H13NO3/c10-3-6-1-2-7-4-12-5-8(11)9(6)7/h6-7,10H,1-5H2
InChIKeyOKLJKZVDTFQLPC-UHFFFAOYSA-N
XLogP-0.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The IUPAC name of 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (CID 164875999) is 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is O=C1COCC2CCC(CO)N12.
What is the InChIKey of 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The InChIKey is OKLJKZVDTFQLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-3-6-1-2-7-4-12-5-8(11)9(6)7/h6-7,10H,1-5H2.
What are the key properties of 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one has a molecular weight of 171.20 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 164875999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).