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

C17H19NO3 — CID 98330100

IUPAC(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCCc1ccccc1NC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C17H19NO3/c1-2-9-5-3-4-6-12(9)18-16(19)14-10-7-11-13(8-10)21-17(20)15(11)14/h3-6,10-11,13-15H,2,7-8H2,1H3,(H,18,19)/t10-,11-,13+,14-,15-/m0/s1
InChIKeyPOKRHZATDNCVSZ-OPYWOCCESA-N
MW285.34 g/mol
LogP2.39
Rot. Bonds3

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

(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 98330100) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID98330100
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCCc1ccccc1NC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C17H19NO3/c1-2-9-5-3-4-6-12(9)18-16(19)14-10-7-11-13(8-10)21-17(20)15(11)14/h3-6,10-11,13-15H,2,7-8H2,1H3,(H,18,19)/t10-,11-,13+,14-,15-/m0/s1
InChIKeyPOKRHZATDNCVSZ-OPYWOCCESA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497077
(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-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9067289
(1R,3S,6R,7R,9R)-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9057708
(1R,3R,6S,7S,9S)-N-(3-chloro-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174750
(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,9S)-N-ethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98484155
(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2237262
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715205
[2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7424489
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 98330100) is (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CCc1ccccc1NC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2.
What is the InChIKey of (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is POKRHZATDNCVSZ-OPYWOCCESA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-9-5-3-4-6-12(9)18-16(19)14-10-7-11-13(8-10)21-17(20)15(11)14/h3-6,10-11,13-15H,2,7-8H2,1H3,(H,18,19)/t10-,11-,13+,14-,15-/m0/s1.
What are the key properties of (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 98330100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).