ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate

C18H24N2O3S — CID 921516

IUPACethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCOC(=O)c1sc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C18H24N2O3S/c1-6-22-17(21)15-13(19)12-10-7-18(4,5)23-8-11(10)14(9(2)3)20-16(12)24-15/h9H,6-8,19H2,1-5H3
InChIKeyMTBNPFXAPPCARC-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.03
Rot. Bonds3

About ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate

ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate (PubChem CID 921516) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
PubChem CID921516
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nameethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCOC(=O)c1sc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C18H24N2O3S/c1-6-22-17(21)15-13(19)12-10-7-18(4,5)23-8-11(10)14(9(2)3)20-16(12)24-15/h9H,6-8,19H2,1-5H3
InChIKeyMTBNPFXAPPCARC-UHFFFAOYSA-N
XLogP4.03
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
The IUPAC name of ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate (CID 921516) is ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
The canonical SMILES for ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate is CCOC(=O)c1sc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3.
What is the InChIKey of ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
The InChIKey is MTBNPFXAPPCARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-6-22-17(21)15-13(19)12-10-7-18(4,5)23-8-11(10)14(9(2)3)20-16(12)24-15/h9H,6-8,19H2,1-5H3.
What are the key properties of ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate is sourced from PubChem (CID 921516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).