N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide

C17H21NO3 — CID 59483082

IUPACN-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
SMILESC=C1C[C@]2(CC)O[C@@H](CNC(=O)c3ccccc3)[C@H]1[C@@H]2O
InChIInChI=1S/C17H21NO3/c1-3-17-9-11(2)14(15(17)19)13(21-17)10-18-16(20)12-7-5-4-6-8-12/h4-8,13-15,19H,2-3,9-10H2,1H3,(H,18,20)/t13-,14-,15-,17-/m0/s1
InChIKeyFZJZYSGEBRXDOM-JKQORVJESA-N
MW287.36 g/mol
LogP1.90
Rot. Bonds4

About N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide

N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide (PubChem CID 59483082) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
PubChem CID59483082
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
SMILESC=C1C[C@]2(CC)O[C@@H](CNC(=O)c3ccccc3)[C@H]1[C@@H]2O
InChIInChI=1S/C17H21NO3/c1-3-17-9-11(2)14(15(17)19)13(21-17)10-18-16(20)12-7-5-4-6-8-12/h4-8,13-15,19H,2-3,9-10H2,1H3,(H,18,20)/t13-,14-,15-,17-/m0/s1
InChIKeyFZJZYSGEBRXDOM-JKQORVJESA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.90
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-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The IUPAC name of N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide (CID 59483082) is N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide is C=C1C[C@]2(CC)O[C@@H](CNC(=O)c3ccccc3)[C@H]1[C@@H]2O.
What is the InChIKey of N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The InChIKey is FZJZYSGEBRXDOM-JKQORVJESA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-17-9-11(2)14(15(17)19)13(21-17)10-18-16(20)12-7-5-4-6-8-12/h4-8,13-15,19H,2-3,9-10H2,1H3,(H,18,20)/t13-,14-,15-,17-/m0/s1.
What are the key properties of N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide has a molecular weight of 287.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide is sourced from PubChem (CID 59483082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).