N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide

C10H15NO3 — CID 11041702

IUPACN-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@@H](CO)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H15NO3/c1-6(13)11-4-7-8(5-12)10-3-2-9(7)14-10/h2-3,7-10,12H,4-5H2,1H3,(H,11,13)/t7-,8+,9+,10-/m0/s1
InChIKeyBJSVYYZWUXJKBL-JLIMGVALSA-N
MW197.23 g/mol
LogP-0.32
Rot. Bonds3

About N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide

N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide (PubChem CID 11041702) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide
PubChem CID11041702
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC NameN-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@@H](CO)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H15NO3/c1-6(13)11-4-7-8(5-12)10-3-2-9(7)14-10/h2-3,7-10,12H,4-5H2,1H3,(H,11,13)/t7-,8+,9+,10-/m0/s1
InChIKeyBJSVYYZWUXJKBL-JLIMGVALSA-N
XLogP-0.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide (CID 11041702) is N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide is CC(=O)NC[C@H]1[C@@H](CO)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide?
The InChIKey is BJSVYYZWUXJKBL-JLIMGVALSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(13)11-4-7-8(5-12)10-3-2-9(7)14-10/h2-3,7-10,12H,4-5H2,1H3,(H,11,13)/t7-,8+,9+,10-/m0/s1.
What are the key properties of N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide?
N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide has a molecular weight of 197.23 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide is sourced from PubChem (CID 11041702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).