(1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C17H19NO4 — CID 9067289

IUPAC(1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C17H19NO4/c1-2-21-12-6-4-3-5-11(12)18-16(19)14-9-7-10-13(8-9)22-17(20)15(10)14/h3-6,9-10,13-15H,2,7-8H2,1H3,(H,18,19)/t9-,10+,13+,14-,15-/m1/s1
InChIKeyPYGRBVUEZHRERP-UFNBPRGBSA-N
MW301.34 g/mol
LogP2.22
Rot. Bonds4

About (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 9067289) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID9067289
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C17H19NO4/c1-2-21-12-6-4-3-5-11(12)18-16(19)14-9-7-10-13(8-9)22-17(20)15(10)14/h3-6,9-10,13-15H,2,7-8H2,1H3,(H,18,19)/t9-,10+,13+,14-,15-/m1/s1
InChIKeyPYGRBVUEZHRERP-UFNBPRGBSA-N
XLogP2.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903596
(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438030
(1R,3S,6R,7R,9R)-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9057708
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920
(1R,3R,6R,7S,9R)-N-(2,6-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22524899
(1S,3R,6S,7R,9R)-N-(5-chloro-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98177316
(1R,3R,6R,7R,9R)-N-(5-chloro-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124718184
(1S,3R,6S,7R,9S)-N-ethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98484155
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040
(1R,3R,6S,7R,9S)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11904346
(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715205
(1R,3R,6S,7R,9R)-5-oxo-N-(4-phenacyloxyphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11892660

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 9067289) is (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CCOc1ccccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2.
What is the InChIKey of (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is PYGRBVUEZHRERP-UFNBPRGBSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-21-12-6-4-3-5-11(12)18-16(19)14-9-7-10-13(8-9)22-17(20)15(10)14/h3-6,9-10,13-15H,2,7-8H2,1H3,(H,18,19)/t9-,10+,13+,14-,15-/m1/s1.
What are the key properties of (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 301.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 9067289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).