1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one

C10H13NO2 — CID 131150501

IUPAC1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H]2C[C@]2(O)C1
InChIInChI=1S/C10H13NO2/c1-2-3-9(12)11-5-4-8-6-10(8,13)7-11/h8,13H,4-7H2,1H3/t8-,10+/m1/s1
InChIKeyCSEBCBMVCFIVDQ-SCZZXKLOSA-N
MW179.22 g/mol
LogP-0.01
Rot. Bonds

About 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one

1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one (PubChem CID 131150501) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one
PubChem CID131150501
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H]2C[C@]2(O)C1
InChIInChI=1S/C10H13NO2/c1-2-3-9(12)11-5-4-8-6-10(8,13)7-11/h8,13H,4-7H2,1H3/t8-,10+/m1/s1
InChIKeyCSEBCBMVCFIVDQ-SCZZXKLOSA-N
XLogP-0.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one?
The IUPAC name of 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one (CID 131150501) is 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one is CC#CC(=O)N1CC[C@@H]2C[C@]2(O)C1.
What is the InChIKey of 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one?
The InChIKey is CSEBCBMVCFIVDQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-9(12)11-5-4-8-6-10(8,13)7-11/h8,13H,4-7H2,1H3/t8-,10+/m1/s1.
What are the key properties of 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one?
1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one has a molecular weight of 179.22 g/mol, XLogP of -0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]but-2-yn-1-one is sourced from PubChem (CID 131150501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).