ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate

C19H23N3O6 — CID 10572406

IUPACethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate
SMILESCCOC(=O)[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)N(Cc3ccccc3)N2C1=O
InChIInChI=1S/C19H23N3O6/c1-3-27-16(24)18(2)15(23)22-19(26,28-18)14-10-7-11-20(14)17(25)21(22)12-13-8-5-4-6-9-13/h4-6,8-9,14,26H,3,7,10-12H2,1-2H3/t14-,18+,19-/m0/s1
InChIKeyJMCJCFYGYAVTPB-KYNGSXCRSA-N
MW389.41 g/mol
LogP0.83
Rot. Bonds4

About ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate

ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate (PubChem CID 10572406) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate
PubChem CID10572406
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Nameethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate
SMILESCCOC(=O)[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)N(Cc3ccccc3)N2C1=O
InChIInChI=1S/C19H23N3O6/c1-3-27-16(24)18(2)15(23)22-19(26,28-18)14-10-7-11-20(14)17(25)21(22)12-13-8-5-4-6-9-13/h4-6,8-9,14,26H,3,7,10-12H2,1-2H3/t14-,18+,19-/m0/s1
InChIKeyJMCJCFYGYAVTPB-KYNGSXCRSA-N
XLogP0.83
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate (CID 10572406) is ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate is CCOC(=O)[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)N(Cc3ccccc3)N2C1=O.
What is the InChIKey of ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate?
The InChIKey is JMCJCFYGYAVTPB-KYNGSXCRSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-3-27-16(24)18(2)15(23)22-19(26,28-18)14-10-7-11-20(14)17(25)21(22)12-13-8-5-4-6-9-13/h4-6,8-9,14,26H,3,7,10-12H2,1-2H3/t14-,18+,19-/m0/s1.
What are the key properties of ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate?
ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,7,9-triazatricyclo[7.3.0.02,6]dodecane-4-carboxylate is sourced from PubChem (CID 10572406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).