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

C5H7NO3 — CID 131177619

IUPAC(1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC1(O)NC(=O)[C@H]2O[C@H]21
InChIInChI=1S/C5H7NO3/c1-5(8)3-2(9-3)4(7)6-5/h2-3,8H,1H3,(H,6,7)/t2-,3+,5?/m0/s1
InChIKeyIIGLZAMMHASGHB-VJTZZSBCSA-N
MW129.11 g/mol
LogP-1.41
Rot. Bonds

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

(1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 131177619) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID131177619
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name(1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC1(O)NC(=O)[C@H]2O[C@H]21
InChIInChI=1S/C5H7NO3/c1-5(8)3-2(9-3)4(7)6-5/h2-3,8H,1H3,(H,6,7)/t2-,3+,5?/m0/s1
InChIKeyIIGLZAMMHASGHB-VJTZZSBCSA-N
XLogP-1.41
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-1.41
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,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
4-Hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 85978499
4-Butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 163064695

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 131177619) is (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CC1(O)NC(=O)[C@H]2O[C@H]21.
What is the InChIKey of (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is IIGLZAMMHASGHB-VJTZZSBCSA-N. The full InChI is InChI=1S/C5H7NO3/c1-5(8)3-2(9-3)4(7)6-5/h2-3,8H,1H3,(H,6,7)/t2-,3+,5?/m0/s1.
What are the key properties of (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 129.11 g/mol, XLogP of -1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 131177619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).