ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate

C15H15ClN2O5 — CID 70417702

IUPACethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(C(N)=O)C(=O)N2CC(C)Oc3cc(Cl)cc1c32
InChIInChI=1S/C15H15ClN2O5/c1-3-22-14(21)15(12(17)19)9-4-8(16)5-10-11(9)18(13(15)20)6-7(2)23-10/h4-5,7H,3,6H2,1-2H3,(H2,17,19)
InChIKeyQJJWDIQVSMDIOS-UHFFFAOYSA-N
MW338.75 g/mol
LogP0.75
Rot. Bonds3

About ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate

ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (PubChem CID 70417702) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
PubChem CID70417702
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Nameethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(C(N)=O)C(=O)N2CC(C)Oc3cc(Cl)cc1c32
InChIInChI=1S/C15H15ClN2O5/c1-3-22-14(21)15(12(17)19)9-4-8(16)5-10-11(9)18(13(15)20)6-7(2)23-10/h4-5,7H,3,6H2,1-2H3,(H2,17,19)
InChIKeyQJJWDIQVSMDIOS-UHFFFAOYSA-N
XLogP0.75
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (CID 70417702) is ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is CCOC(=O)C1(C(N)=O)C(=O)N2CC(C)Oc3cc(Cl)cc1c32.
What is the InChIKey of ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The InChIKey is QJJWDIQVSMDIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-3-22-14(21)15(12(17)19)9-4-8(16)5-10-11(9)18(13(15)20)6-7(2)23-10/h4-5,7H,3,6H2,1-2H3,(H2,17,19).
What are the key properties of ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate has a molecular weight of 338.75 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-6-chloro-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is sourced from PubChem (CID 70417702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).