tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C16H21N3O2S — CID 164850860

IUPACtert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1csc(C2(C#N)C3CCN(C(=O)OC(C)(C)C)CC32)n1
InChIInChI=1S/C16H21N3O2S/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/h8,11-12H,5-7H2,1-4H3
InChIKeyYWZCPHILFUPZOH-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 164850860) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 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 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID164850860
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1csc(C2(C#N)C3CCN(C(=O)OC(C)(C)C)CC32)n1
InChIInChI=1S/C16H21N3O2S/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/h8,11-12H,5-7H2,1-4H3
InChIKeyYWZCPHILFUPZOH-UHFFFAOYSA-N
XLogP3.10
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 (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-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 175754816
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 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 (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175754847
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 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143

Frequently Asked Questions

What is the IUPAC name of 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 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 164850860) is 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 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is Cc1csc(C2(C#N)C3CCN(C(=O)OC(C)(C)C)CC32)n1.
What is the InChIKey of tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is YWZCPHILFUPZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/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/h8,11-12H,5-7H2,1-4H3.
What are the key properties of tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-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 319.43 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 164850860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).