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

C8H9NO4 — CID 89165950

IUPACN-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILESCC(=O)NC1=C[C@H](O)[C@@H]2OC2C1=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-CJORJKIQSA-N
MW183.16 g/mol
LogP-1.28
Rot. Bonds1

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

N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide (PubChem CID 89165950) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
PubChem CID89165950
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC NameN-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILESCC(=O)NC1=C[C@H](O)[C@@H]2OC2C1=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-CJORJKIQSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The IUPAC name of N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide (CID 89165950) is N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide.
What is the SMILES notation for N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The canonical SMILES for N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide is CC(=O)NC1=C[C@H](O)[C@@H]2OC2C1=O.
What is the InChIKey of N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The InChIKey is ROYHAMHLVIVHPH-CJORJKIQSA-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-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
N-[(5S,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-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide is sourced from PubChem (CID 89165950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).