4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C8H13NO3 — CID 163064695

IUPAC4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCC1(O)NC(=O)C2OC21
InChIInChI=1S/C8H13NO3/c1-2-3-4-8(11)6-5(12-6)7(10)9-8/h5-6,11H,2-4H2,1H3,(H,9,10)
InChIKeyABIFCFYADLKZLB-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.24
Rot. Bonds3

About 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 163064695) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID163064695
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCC1(O)NC(=O)C2OC21
InChIInChI=1S/C8H13NO3/c1-2-3-4-8(11)6-5(12-6)7(10)9-8/h5-6,11H,2-4H2,1H3,(H,9,10)
InChIKeyABIFCFYADLKZLB-UHFFFAOYSA-N
XLogP-0.24
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 9972760
(1R,4S,5S)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 145954288
(+)-Epogymnolactam
CID 101883983
(1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 132553543
(1R,4R,5S)-4-butyl-4-methoxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 145959516
4-Hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 85978499
(1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 10000789
(1R,5R)-1-hexanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 11148859
(1R,5R)-4-hydroxy-4-methyl-1-undecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 11978484
(1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 101267804
(1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 131177619
(1S,5R)-1-hexanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 177432774

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 163064695) is 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CCCCC1(O)NC(=O)C2OC21.
What is the InChIKey of 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is ABIFCFYADLKZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-4-8(11)6-5(12-6)7(10)9-8/h5-6,11H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 171.20 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 163064695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).