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

C9H11NO5 — CID 10465793

IUPACN-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILESCC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O
InChIInChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/t7-,8+,9-/m0/s1
InChIKeyJYYJQJKNUQRQSW-YIZRAAEISA-N
MW213.19 g/mol
LogP-1.92
Rot. Bonds2

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

N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide (PubChem CID 10465793) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
PubChem CID10465793
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC NameN-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILESCC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O
InChIInChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/t7-,8+,9-/m0/s1
InChIKeyJYYJQJKNUQRQSW-YIZRAAEISA-N
XLogP-1.92
TPSA99.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The IUPAC name of N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide (CID 10465793) is N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The canonical SMILES for N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide is CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O.
What is the InChIKey of N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The InChIKey is JYYJQJKNUQRQSW-YIZRAAEISA-N. The full InChI is InChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/t7-,8+,9-/m0/s1.
What are the key properties of N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide has a molecular weight of 213.19 g/mol, XLogP of -1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide is sourced from PubChem (CID 10465793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).