tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H21N3O2S — CID 107238392

IUPACtert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NCc1cc(C#N)cs1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-7-12-13(8-19)14(12)18-6-11-4-10(5-17)9-22-11/h4,9,12-14,18H,6-8H2,1-3H3
InChIKeyTYVKJTJUEFOSKD-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238392) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238392
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NCc1cc(C#N)cs1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-7-12-13(8-19)14(12)18-6-11-4-10(5-17)9-22-11/h4,9,12-14,18H,6-8H2,1-3H3
InChIKeyTYVKJTJUEFOSKD-UHFFFAOYSA-N
XLogP2.57
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 103845450
tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103724196
tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238591
tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238494
tert-butyl 6-[(4,5-dibromofuran-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238791
tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238541
tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238373
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238599
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238392) is tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2NCc1cc(C#N)cs1.
What is the InChIKey of tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is TYVKJTJUEFOSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-7-12-13(8-19)14(12)18-6-11-4-10(5-17)9-22-11/h4,9,12-14,18H,6-8H2,1-3H3.
What are the key properties of tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).