(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C19H18NO5- — CID 11885394

IUPAC(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=CC[C@@H]1N(c2ccccc2OC)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3
InChIInChI=1S/C19H19NO5/c1-3-6-14-19-10-9-13(25-19)15(18(22)23)16(19)17(21)20(14)11-7-4-5-8-12(11)24-2/h3-5,7-10,13-16H,1,6H2,2H3,(H,22,23)/p-1/t13-,14+,15+,16-,19-/m1/s1
InChIKeyKPUKZZKOAUICJR-LAIHZFQQSA-M
MW340.36 g/mol
LogP0.68
Rot. Bonds5

About (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11885394) has the molecular formula C19H18NO5- and a molecular weight of 340.36 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11885394
Molecular FormulaC19H18NO5-
Molecular Weight340.36 g/mol
Exact Mass340.12
IUPAC Name(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=CC[C@@H]1N(c2ccccc2OC)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3
InChIInChI=1S/C19H19NO5/c1-3-6-14-19-10-9-13(25-19)15(18(22)23)16(19)17(21)20(14)11-7-4-5-8-12(11)24-2/h3-5,7-10,13-16H,1,6H2,2H3,(H,22,23)/p-1/t13-,14+,15+,16-,19-/m1/s1
InChIKeyKPUKZZKOAUICJR-LAIHZFQQSA-M
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

(1S,2S,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11873998
(1S,2S,5R,6R,7S)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390637
(1S,2R,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953552
(1S,2S,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11880943
(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
(1S,2S,5S,6R,7R)-3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7639829
ethyl (1S,5R,6S,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 102210862
ethyl (1S,2R,5R,6S,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 831940
ethyl (1R,2R,5R,6R,7S)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 162968627
(1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11885412
(1S,2S,5S,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2018341
(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7011394

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11885394) is (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is C=CC[C@@H]1N(c2ccccc2OC)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3.
What is the InChIKey of (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is KPUKZZKOAUICJR-LAIHZFQQSA-M. The full InChI is InChI=1S/C19H19NO5/c1-3-6-14-19-10-9-13(25-19)15(18(22)23)16(19)17(21)20(14)11-7-4-5-8-12(11)24-2/h3-5,7-10,13-16H,1,6H2,2H3,(H,22,23)/p-1/t13-,14+,15+,16-,19-/m1/s1.
What are the key properties of (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11885394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).