tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H20N2O2S — CID 129091750

IUPACtert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1nc(C#CC23CC2CN(C(=O)OC(C)(C)C)C3)cs1
InChIInChI=1S/C16H20N2O2S/c1-11-17-13(9-21-11)5-6-16-7-12(16)8-18(10-16)14(19)20-15(2,3)4/h9,12H,7-8,10H2,1-4H3
InChIKeyNPPSZPBLERLVHI-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.06
Rot. Bonds

About tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 129091750) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID129091750
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nametert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1nc(C#CC23CC2CN(C(=O)OC(C)(C)C)C3)cs1
InChIInChI=1S/C16H20N2O2S/c1-11-17-13(9-21-11)5-6-16-7-12(16)8-18(10-16)14(19)20-15(2,3)4/h9,12H,7-8,10H2,1-4H3
InChIKeyNPPSZPBLERLVHI-UHFFFAOYSA-N
XLogP3.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 129091750) is tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1nc(C#CC23CC2CN(C(=O)OC(C)(C)C)C3)cs1.
What is the InChIKey of tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NPPSZPBLERLVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-17-13(9-21-11)5-6-16-7-12(16)8-18(10-16)14(19)20-15(2,3)4/h9,12H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 129091750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).