10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate

C17H19NO6S — CID 102437802

IUPAC10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3sccc3C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H19NO6S/c1-17(2,3)24-16(21)18-11-8-6-7-25-13(8)12(18)10(15(20)23-5)9(11)14(19)22-4/h6-7,11-12H,1-5H3
InChIKeyADMPMYAFHFKOFY-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.74
Rot. Bonds2

About 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate

10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate (PubChem CID 102437802) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate.

Molecular Properties

Compound Name10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate
PubChem CID102437802
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3sccc3C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H19NO6S/c1-17(2,3)24-16(21)18-11-8-6-7-25-13(8)12(18)10(15(20)23-5)9(11)14(19)22-4/h6-7,11-12H,1-5H3
InChIKeyADMPMYAFHFKOFY-UHFFFAOYSA-N
XLogP2.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate with MolForge

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Related Compounds

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CID 101230948
dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate
CID 102437798
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
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1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
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CID 71305662
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CID 102157453
tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate
CID 134865800
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9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
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Frequently Asked Questions

What is the IUPAC name of 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate?
The IUPAC name of 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate (CID 102437802) is 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate.
What is the SMILES notation for 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate?
The canonical SMILES for 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate is COC(=O)C1=C(C(=O)OC)C2c3sccc3C1N2C(=O)OC(C)(C)C.
What is the InChIKey of 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate?
The InChIKey is ADMPMYAFHFKOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-17(2,3)24-16(21)18-11-8-6-7-25-13(8)12(18)10(15(20)23-5)9(11)14(19)22-4/h6-7,11-12H,1-5H3.
What are the key properties of 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate?
10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate has a molecular weight of 365.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate is sourced from PubChem (CID 102437802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).