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

C15H15ClN2O5 — CID 14152295

IUPACethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(CC(N)=O)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C15H15ClN2O5/c1-2-22-14(21)15(7-11(17)19)9-5-8(16)6-10-12(9)18(13(15)20)3-4-23-10/h5-6H,2-4,7H2,1H3,(H2,17,19)
InChIKeyKAVCZSSNZYKLEL-UHFFFAOYSA-N
MW338.75 g/mol
LogP0.76
Rot. Bonds4

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

ethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (PubChem CID 14152295) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is ethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
PubChem CID14152295
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Nameethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCCOC(=O)C1(CC(N)=O)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C15H15ClN2O5/c1-2-22-14(21)15(7-11(17)19)9-5-8(16)6-10-12(9)18(13(15)20)3-4-23-10/h5-6H,2-4,7H2,1H3,(H2,17,19)
InChIKeyKAVCZSSNZYKLEL-UHFFFAOYSA-N
XLogP0.76
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate with MolForge

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Related Compounds

Adn 138
CID 127323
Methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
CID 164679180
6-Chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione
CID 23319624
Ethyl 2-(8-chloro-6-cyano-2,3-dihydro-5-oxopyrrolo[1,2,3-de]-1,4-benzoxazine-6-yl)-2-cyanoacetate
CID 14152290
Ethyl 8-chloro-2,3-dihydro-6-hydroxy-5-oxopyrrolo[1,2,3-de]-1,4-benzoxazine-6-carboxylate
CID 14152291
Ethyl 3,6-dichloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
CID 14152292
Ethyl 6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
CID 14152293
Ethyl 6-chloro-3-(cyanomethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
CID 14152294
Ethyl 2-(8-chloro-2,3-dihydro-6-nitromethyl-5-oxopyrrolo[1,2,3-de]-1,4-benzoxazine-6-yl)-2-cyanoacetate
CID 21297532
3-(2-Amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid
CID 23190819
3-Carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid
CID 67696489
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-2-oxoethyl)-6-chloro-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-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (CID 14152295) is ethyl 3-(2-amino-2-oxoethyl)-6-chloro-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-(2-amino-2-oxoethyl)-6-chloro-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-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is CCOC(=O)C1(CC(N)=O)C(=O)N2CCOc3cc(Cl)cc1c32.
What is the InChIKey of ethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The InChIKey is KAVCZSSNZYKLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-2-22-14(21)15(7-11(17)19)9-5-8(16)6-10-12(9)18(13(15)20)3-4-23-10/h5-6H,2-4,7H2,1H3,(H2,17,19).
What are the key properties of ethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
ethyl 3-(2-amino-2-oxoethyl)-6-chloro-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 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-2-oxoethyl)-6-chloro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is sourced from PubChem (CID 14152295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).