tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H26N2O2S — CID 107238494

IUPACtert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)s1
InChIInChI=1S/C17H26N2O2S/c1-5-11-6-7-12(22-11)8-18-15-13-9-19(10-14(13)15)16(20)21-17(2,3)4/h6-7,13-15,18H,5,8-10H2,1-4H3
InChIKeyUCMATMROQMOMHO-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238494) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238494
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)s1
InChIInChI=1S/C17H26N2O2S/c1-5-11-6-7-12(22-11)8-18-15-13-9-19(10-14(13)15)16(20)21-17(2,3)4/h6-7,13-15,18H,5,8-10H2,1-4H3
InChIKeyUCMATMROQMOMHO-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238494) is tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)s1.
What is the InChIKey of tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is UCMATMROQMOMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-5-11-6-7-12(22-11)8-18-15-13-9-19(10-14(13)15)16(20)21-17(2,3)4/h6-7,13-15,18H,5,8-10H2,1-4H3.
What are the key properties of tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 322.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).