ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate

C16H20N2O4 — CID 666542

IUPACethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C16H20N2O4/c1-5-20-15(19)13-12(17)11-9-6-16(3,4)21-7-10(9)8(2)18-14(11)22-13/h5-7,17H2,1-4H3
InChIKeyHQQRTFJCPILGRZ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.75
Rot. Bonds2

About ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate

ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate (PubChem CID 666542) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
PubChem CID666542
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C16H20N2O4/c1-5-20-15(19)13-12(17)11-9-6-16(3,4)21-7-10(9)8(2)18-14(11)22-13/h5-7,17H2,1-4H3
InChIKeyHQQRTFJCPILGRZ-UHFFFAOYSA-N
XLogP2.75
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate with MolForge

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Related Compounds

ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
CID 666164
ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
CID 916996
(3-amino-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 3075236
ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
CID 139237019
(3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 1090721
N-(2-methoxyphenyl)-2-(4,4,8-trimethyl-13-oxo-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-14-yl)acetamide
CID 42536378
ethyl 3-amino-6-(4-chlorophenyl)-4-methylfuro[2,3-b]pyridine-2-carboxylate
CID 91872822
ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate
CID 138110167
ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate
CID 5140172
ethyl 3-amino-4-methyl-6-thiophen-2-ylfuro[2,3-b]pyridine-2-carboxylate
CID 91872812
ethyl 3-amino-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate
CID 139221099
ethyl 3-amino-6-phenyl-4-thiophen-2-ylfuro[2,3-b]pyridine-2-carboxylate
CID 2816111

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate?
The IUPAC name of ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate (CID 666542) is ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate?
The canonical SMILES for ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate is CCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3.
What is the InChIKey of ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate?
The InChIKey is HQQRTFJCPILGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-5-20-15(19)13-12(17)11-9-6-16(3,4)21-7-10(9)8(2)18-14(11)22-13/h5-7,17H2,1-4H3.
What are the key properties of ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate?
ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate is sourced from PubChem (CID 666542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).