(1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid

C19H17NO4 — CID 98531316

IUPAC(1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
SMILESO=C(O)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]2C[C@H]1c1ccccc1O2
InChIInChI=1S/C19H17NO4/c21-18-17(19(22)23)14-10-16(24-15-9-5-4-8-13(14)15)20(18)11-12-6-2-1-3-7-12/h1-9,14,16-17H,10-11H2,(H,22,23)/t14-,16+,17-/m0/s1
InChIKeyZRVMUKAUGFEWTN-UAGQMJEPSA-N
MW323.35 g/mol
LogP2.62
Rot. Bonds3

About (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid

(1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid (PubChem CID 98531316) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
PubChem CID98531316
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
SMILESO=C(O)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]2C[C@H]1c1ccccc1O2
InChIInChI=1S/C19H17NO4/c21-18-17(19(22)23)14-10-16(24-15-9-5-4-8-13(14)15)20(18)11-12-6-2-1-3-7-12/h1-9,14,16-17H,10-11H2,(H,22,23)/t14-,16+,17-/m0/s1
InChIKeyZRVMUKAUGFEWTN-UAGQMJEPSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 51015231
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
(1R,9S,12S)-10-methyl-11-oxo-9-phenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 99643225
10-methyl-11-oxo-9-phenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 3586768
(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71553199
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid (CID 98531316) is (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid is O=C(O)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]2C[C@H]1c1ccccc1O2.
What is the InChIKey of (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The InChIKey is ZRVMUKAUGFEWTN-UAGQMJEPSA-N. The full InChI is InChI=1S/C19H17NO4/c21-18-17(19(22)23)14-10-16(24-15-9-5-4-8-13(14)15)20(18)11-12-6-2-1-3-7-12/h1-9,14,16-17H,10-11H2,(H,22,23)/t14-,16+,17-/m0/s1.
What are the key properties of (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
(1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 98531316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).