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

C27H38N4O6S — CID 175754856

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)C2(C#N)c1ccccn1.CC(C)(C)OC(=O)N1CCC2OSOC2C1
InChIInChI=1S/C17H21N3O2.C10H17NO4S/c1-16(2,3)22-15(21)20-9-7-12-13(10-20)17(12,11-18)14-6-4-5-8-19-14;1-10(2,3)13-9(12)11-5-4-7-8(6-11)15-16-14-7/h4-6,8,12-13H,7,9-10H2,1-3H3;7-8H,4-6H2,1-3H3
InChIKeyLMKLMAVXYXWVQC-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.70
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-pyridin-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-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 175754856) has the molecular formula C27H38N4O6S and a molecular weight of 546.69 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-pyridin-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-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID175754856
Molecular FormulaC27H38N4O6S
Molecular Weight546.69 g/mol
Exact Mass546.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)C2(C#N)c1ccccn1.CC(C)(C)OC(=O)N1CCC2OSOC2C1
InChIInChI=1S/C17H21N3O2.C10H17NO4S/c1-16(2,3)22-15(21)20-9-7-12-13(10-20)17(12,11-18)14-6-4-5-8-19-14;1-10(2,3)13-9(12)11-5-4-7-8(6-11)15-16-14-7/h4-6,8,12-13H,7,9-10H2,1-3H3;7-8H,4-6H2,1-3H3
InChIKeyLMKLMAVXYXWVQC-UHFFFAOYSA-N
XLogP4.70
TPSA114.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

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
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 (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175754847
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
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 3-[methyl(1-pyridin-2-ylethyl)amino]pyrrolidine-1-carboxylate
CID 71633239
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129869
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869
tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 126832512

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-pyridin-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-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 175754856) is 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.
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-pyridin-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-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2C(C1)C2(C#N)c1ccccn1.CC(C)(C)OC(=O)N1CCC2OSOC2C1.
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-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is LMKLMAVXYXWVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C10H17NO4S/c1-16(2,3)22-15(21)20-9-7-12-13(10-20)17(12,11-18)14-6-4-5-8-19-14;1-10(2,3)13-9(12)11-5-4-7-8(6-11)15-16-14-7/h4-6,8,12-13H,7,9-10H2,1-3H3;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-pyridin-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-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 175754856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).