N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide

C8H9NO4 — CID 130848014

IUPACN-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILESCC(=O)NC1=CC(O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C8H9NO4/c1-3(10)9-4-2-5(11)7-8(13-7)6(4)12/h2,5,7-8,11H,1H3,(H,9,10)/t5?,7-,8+/m0/s1
InChIKeyROYHAMHLVIVHPH-AKHXFSBVSA-N
MW183.16 g/mol
LogP-1.28
Rot. Bonds1

About N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide

N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide (PubChem CID 130848014) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
PubChem CID130848014
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC NameN-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILESCC(=O)NC1=CC(O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C8H9NO4/c1-3(10)9-4-2-5(11)7-8(13-7)6(4)12/h2,5,7-8,11H,1H3,(H,9,10)/t5?,7-,8+/m0/s1
InChIKeyROYHAMHLVIVHPH-AKHXFSBVSA-N
XLogP-1.28
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

LL-C 10037alpha
CID 125065
N-((1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)acetamide
CID 10465793
(2E,4E,6E,8E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E,7E)-9-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-9-oxonona-1,3,5,7-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]deca-2,4,6,8-tetraenamide
CID 6444154
N-[2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 85151150
Colabomycin A
CID 98054070
N-[(1R,5R,6R)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 10965179
(2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide
CID 10807040
(2E,4E)-N-[(1R,5R,6S)-5-ethenyl-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide
CID 10825294
N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 10012588
N-(5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)acetamide
CID 14413086
N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide
CID 14609652
N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 89165950

Frequently Asked Questions

What is the IUPAC name of N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The IUPAC name of N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide (CID 130848014) is N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide.
What is the SMILES notation for N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The canonical SMILES for N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide is CC(=O)NC1=CC(O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The InChIKey is ROYHAMHLVIVHPH-AKHXFSBVSA-N. The full InChI is InChI=1S/C8H9NO4/c1-3(10)9-4-2-5(11)7-8(13-7)6(4)12/h2,5,7-8,11H,1H3,(H,9,10)/t5?,7-,8+/m0/s1.
What are the key properties of N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide has a molecular weight of 183.16 g/mol, XLogP of -1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide is sourced from PubChem (CID 130848014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).