ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate

C13H22N2O2S — CID 106363009

IUPACethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate
SMILESCCOC(=O)C(C)NC1=NC2CCCCC2CS1
InChIInChI=1S/C13H22N2O2S/c1-3-17-12(16)9(2)14-13-15-11-7-5-4-6-10(11)8-18-13/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyOFMNXNXEBXIWPB-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.19
Rot. Bonds3

About ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate

ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate (PubChem CID 106363009) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate
PubChem CID106363009
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate
SMILESCCOC(=O)C(C)NC1=NC2CCCCC2CS1
InChIInChI=1S/C13H22N2O2S/c1-3-17-12(16)9(2)14-13-15-11-7-5-4-6-10(11)8-18-13/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyOFMNXNXEBXIWPB-UHFFFAOYSA-N
XLogP2.19
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate?
The IUPAC name of ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate (CID 106363009) is ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate is CCOC(=O)C(C)NC1=NC2CCCCC2CS1.
What is the InChIKey of ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate?
The InChIKey is OFMNXNXEBXIWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-17-12(16)9(2)14-13-15-11-7-5-4-6-10(11)8-18-13/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate?
ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate has a molecular weight of 270.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate is sourced from PubChem (CID 106363009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).