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

C19H25N3O3S — CID 1387525

IUPACethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C19H25N3O3S/c1-4-24-18(23)15-14(20)13-11-9-19(2,3)25-10-12(11)16(21-17(13)26-15)22-7-5-6-8-22/h4-10,20H2,1-3H3
InChIKeyNYICIPPAZNSTCV-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.51
Rot. Bonds3

About ethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate (PubChem CID 1387525) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
PubChem CID1387525
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C19H25N3O3S/c1-4-24-18(23)15-14(20)13-11-9-19(2,3)25-10-12(11)16(21-17(13)26-15)22-7-5-6-8-22/h4-10,20H2,1-3H3
InChIKeyNYICIPPAZNSTCV-UHFFFAOYSA-N
XLogP3.51
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate (CID 1387525) is ethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3.
What is the InChIKey of ethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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 NYICIPPAZNSTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-24-18(23)15-14(20)13-11-9-19(2,3)25-10-12(11)16(21-17(13)26-15)22-7-5-6-8-22/h4-10,20H2,1-3H3.
What are the key properties of ethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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-pyrrolidin-1-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 375.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-12,12-dimethyl-8-pyrrolidin-1-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 1387525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).