N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide

C8H13NO4 — CID 58948074

IUPACN-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide
SMILESCC(=O)NC1C(O)C(O)CC2OC21
InChIInChI=1S/C8H13NO4/c1-3(10)9-6-7(12)4(11)2-5-8(6)13-5/h4-8,11-12H,2H2,1H3,(H,9,10)
InChIKeyMKLJQYXXBOMMGG-UHFFFAOYSA-N
MW187.19 g/mol
LogP-1.62
Rot. Bonds1

About N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide

N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide (PubChem CID 58948074) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide
PubChem CID58948074
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC NameN-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide
SMILESCC(=O)NC1C(O)C(O)CC2OC21
InChIInChI=1S/C8H13NO4/c1-3(10)9-6-7(12)4(11)2-5-8(6)13-5/h4-8,11-12H,2H2,1H3,(H,9,10)
InChIKeyMKLJQYXXBOMMGG-UHFFFAOYSA-N
XLogP-1.62
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide
CID 130023825
N-[(2R,3S)-2,4-dihydroxy-6-methyloxan-3-yl]acetamide
CID 174146683
N-[(2R)-2,4-dihydroxy-6-methyloxan-3-yl]acetamide
CID 174146689
N-[(2S,3R,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]acetamide
CID 59828190
N-[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 14308166
N-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetamide
CID 57197157
N-[(3R,3aS,5S,6S,6aS)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 130787844
N-[(2S,3R,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]acetamide
CID 130754519
N-[(3R,4R,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 14865842
N-[(2R,3S,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129406201
N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 101009658
N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide
CID 10821940

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide?
The IUPAC name of N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide (CID 58948074) is N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide.
What is the SMILES notation for N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide?
The canonical SMILES for N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide is CC(=O)NC1C(O)C(O)CC2OC21.
What is the InChIKey of N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide?
The InChIKey is MKLJQYXXBOMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3(10)9-6-7(12)4(11)2-5-8(6)13-5/h4-8,11-12H,2H2,1H3,(H,9,10).
What are the key properties of N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide?
N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide has a molecular weight of 187.19 g/mol, XLogP of -1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide is sourced from PubChem (CID 58948074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).