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

C17H20NO3- — CID 59483081

IUPACN-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzenecarboximidate
SMILESC=C1C[C@]2(CC)O[C@@H](C/N=C(\[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)/p-1/t13-,14-,15-,17-/m0/s1
InChIKeyFZJZYSGEBRXDOM-JKQORVJESA-M
MW286.35 g/mol
LogP1.28
Rot. Bonds4

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

N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzenecarboximidate (PubChem CID 59483081) has the molecular formula C17H20NO3- and a molecular weight of 286.35 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]benzenecarboximidate.

Molecular Properties

Compound NameN-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzenecarboximidate
PubChem CID59483081
Molecular FormulaC17H20NO3-
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC NameN-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzenecarboximidate
SMILESC=C1C[C@]2(CC)O[C@@H](C/N=C(\[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)/p-1/t13-,14-,15-,17-/m0/s1
InChIKeyFZJZYSGEBRXDOM-JKQORVJESA-M
XLogP1.28
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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]benzenecarboximidate?
The IUPAC name of N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzenecarboximidate (CID 59483081) is N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzenecarboximidate.
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]benzenecarboximidate?
The canonical SMILES for N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzenecarboximidate is C=C1C[C@]2(CC)O[C@@H](C/N=C(\[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]benzenecarboximidate?
The InChIKey is FZJZYSGEBRXDOM-JKQORVJESA-M. 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)/p-1/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]benzenecarboximidate?
N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzenecarboximidate has a molecular weight of 286.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzenecarboximidate is sourced from PubChem (CID 59483081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).