methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate

C11H16N2O4S — CID 59159408

IUPACmethyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1CSC(=O)C2CCCN12
InChIInChI=1S/C11H16N2O4S/c1-17-9(14)5-12-10(15)8-6-18-11(16)7-3-2-4-13(7)8/h7-8H,2-6H2,1H3,(H,12,15)
InChIKeyJTEXSLWEPIGKKC-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.62
Rot. Bonds3

About methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate

methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate (PubChem CID 59159408) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate
PubChem CID59159408
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1CSC(=O)C2CCCN12
InChIInChI=1S/C11H16N2O4S/c1-17-9(14)5-12-10(15)8-6-18-11(16)7-3-2-4-13(7)8/h7-8H,2-6H2,1H3,(H,12,15)
InChIKeyJTEXSLWEPIGKKC-UHFFFAOYSA-N
XLogP-0.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate (CID 59159408) is methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate is COC(=O)CNC(=O)C1CSC(=O)C2CCCN12.
What is the InChIKey of methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate?
The InChIKey is JTEXSLWEPIGKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-17-9(14)5-12-10(15)8-6-18-11(16)7-3-2-4-13(7)8/h7-8H,2-6H2,1H3,(H,12,15).
What are the key properties of methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate?
methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate has a molecular weight of 272.33 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]thiazine-4-carbonyl)amino]acetate is sourced from PubChem (CID 59159408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).