(1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C8H13NO3 — CID 132553543

IUPAC(1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCC1([C@H]2[C@H](O2)C(=O)N1)O
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)/t5-,6+,8?/m0/s1
InChIKeyABIFCFYADLKZLB-FWHJPCMOSA-N
MW171.19 g/mol
LogP0.20
Rot. Bonds3

About (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 132553543) has the molecular formula C8H13NO3 and a molecular weight of 171.19 g/mol. Its IUPAC name is (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID132553543
Molecular FormulaC8H13NO3
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name(1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCC1([C@H]2[C@H](O2)C(=O)N1)O
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)/t5-,6+,8?/m0/s1
InChIKeyABIFCFYADLKZLB-FWHJPCMOSA-N
XLogP0.20
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity218

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 132553543) is (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CCCCC1([C@H]2[C@H](O2)C(=O)N1)O.
What is the InChIKey of (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is ABIFCFYADLKZLB-FWHJPCMOSA-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)/t5-,6+,8?/m0/s1.
What are the key properties of (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 171.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 132553543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).