tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H26N2O2S — CID 107238599

IUPACtert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCSc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)cc1
InChIInChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)20-10-14-15(11-20)16(14)19-9-12-5-7-13(23-4)8-6-12/h5-8,14-16,19H,9-11H2,1-4H3
InChIKeyQRAZNSKPURNDQJ-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238599) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238599
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Nametert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCSc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)cc1
InChIInChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)20-10-14-15(11-20)16(14)19-9-12-5-7-13(23-4)8-6-12/h5-8,14-16,19H,9-11H2,1-4H3
InChIKeyQRAZNSKPURNDQJ-UHFFFAOYSA-N
XLogP3.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238599) is tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CSc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)cc1.
What is the InChIKey of tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is QRAZNSKPURNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-18(2,3)22-17(21)20-10-14-15(11-20)16(14)19-9-12-5-7-13(23-4)8-6-12/h5-8,14-16,19H,9-11H2,1-4H3.
What are the key properties of tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 334.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).