tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C26H38N4O6S2 — CID 175754816

IUPACtert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2OSOC2C1.Cc1csc(C2(C#N)C3CCN(C(=O)OC(C)(C)C)CC32)n1
InChIInChI=1S/C16H21N3O2S.C10H17NO4S/c1-10-8-22-13(18-10)16(9-17)11-5-6-19(7-12(11)16)14(20)21-15(2,3)4;1-10(2,3)13-9(12)11-5-4-7-8(6-11)15-16-14-7/h8,11-12H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3
InChIKeyKVBPGHRJTKYCJP-UHFFFAOYSA-N
MW566.75 g/mol
LogP5.07
Rot. Bonds1

About tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 175754816) has the molecular formula C26H38N4O6S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID175754816
Molecular FormulaC26H38N4O6S2
Molecular Weight566.75 g/mol
Exact Mass566.22
IUPAC Nametert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2OSOC2C1.Cc1csc(C2(C#N)C3CCN(C(=O)OC(C)(C)C)CC32)n1
InChIInChI=1S/C16H21N3O2S.C10H17NO4S/c1-10-8-22-13(18-10)16(9-17)11-5-6-19(7-12(11)16)14(20)21-15(2,3)4;1-10(2,3)13-9(12)11-5-4-7-8(6-11)15-16-14-7/h8,11-12H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3
InChIKeyKVBPGHRJTKYCJP-UHFFFAOYSA-N
XLogP5.07
TPSA114.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850860
tert-butyl (1S,6R,7S)-7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850898
tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 175754856
tert-butyl 7-cyano-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 170430690
tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175754847
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129869
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 175754816) is tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2OSOC2C1.Cc1csc(C2(C#N)C3CCN(C(=O)OC(C)(C)C)CC32)n1.
What is the InChIKey of tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KVBPGHRJTKYCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.C10H17NO4S/c1-10-8-22-13(18-10)16(9-17)11-5-6-19(7-12(11)16)14(20)21-15(2,3)4;1-10(2,3)13-9(12)11-5-4-7-8(6-11)15-16-14-7/h8,11-12H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 566.75 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 175754816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).