(1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C20H21NO6 — CID 101093255

IUPAC(1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCOC(=O)C1=C[C@@]23CN(Cc4ccccc4)C(=O)[C@]2(C)[C@H](C(=O)O)[C@@H]1O3
InChIInChI=1S/C20H21NO6/c1-3-26-17(24)13-9-20-11-21(10-12-7-5-4-6-8-12)18(25)19(20,2)14(16(22)23)15(13)27-20/h4-9,14-15H,3,10-11H2,1-2H3,(H,22,23)/t14-,15+,19-,20+/m0/s1
InChIKeyYWDXQIUMWLFCBI-IDENBPMYSA-N
MW371.39 g/mol
LogP1.38
Rot. Bonds5

About (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 101093255) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID101093255
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCOC(=O)C1=C[C@@]23CN(Cc4ccccc4)C(=O)[C@]2(C)[C@H](C(=O)O)[C@@H]1O3
InChIInChI=1S/C20H21NO6/c1-3-26-17(24)13-9-20-11-21(10-12-7-5-4-6-8-12)18(25)19(20,2)14(16(22)23)15(13)27-20/h4-9,14-15H,3,10-11H2,1-2H3,(H,22,23)/t14-,15+,19-,20+/m0/s1
InChIKeyYWDXQIUMWLFCBI-IDENBPMYSA-N
XLogP1.38
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-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

(1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 101093262
(1R,5R,6S,7S)-3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 100935785
ethyl 6-benzyl-7a-hydroxy-3,3-dimethyl-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15307099
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364093
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 101093255) is (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CCOC(=O)C1=C[C@@]23CN(Cc4ccccc4)C(=O)[C@]2(C)[C@H](C(=O)O)[C@@H]1O3.
What is the InChIKey of (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is YWDXQIUMWLFCBI-IDENBPMYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-3-26-17(24)13-9-20-11-21(10-12-7-5-4-6-8-12)18(25)19(20,2)14(16(22)23)15(13)27-20/h4-9,14-15H,3,10-11H2,1-2H3,(H,22,23)/t14-,15+,19-,20+/m0/s1.
What are the key properties of (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 101093255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).