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

C32H41N3O6S2 — CID 170430690

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)C2(C#N)c1ccsc1.CC(C)(C)OC(=O)N1CCC2C(C1)C2(C(=O)O)c1ccsc1
InChIInChI=1S/C16H20N2O2S.C16H21NO4S/c1-15(2,3)20-14(19)18-6-4-12-13(8-18)16(12,10-17)11-5-7-21-9-11;1-15(2,3)21-14(20)17-6-4-11-12(8-17)16(11,13(18)19)10-5-7-22-9-10/h5,7,9,12-13H,4,6,8H2,1-3H3;5,7,9,11-12H,4,6,8H2,1-3H3,(H,18,19)
InChIKeyDOLVQBGDJNLIRN-UHFFFAOYSA-N
MW627.83 g/mol
LogP6.35
Rot. Bonds3

About 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

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 (PubChem CID 170430690) has the molecular formula C32H41N3O6S2 and a molecular weight of 627.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170430690
Molecular FormulaC32H41N3O6S2
Molecular Weight627.83 g/mol
Exact Mass627.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)C2(C#N)c1ccsc1.CC(C)(C)OC(=O)N1CCC2C(C1)C2(C(=O)O)c1ccsc1
InChIInChI=1S/C16H20N2O2S.C16H21NO4S/c1-15(2,3)20-14(19)18-6-4-12-13(8-18)16(12,10-17)11-5-7-21-9-11;1-15(2,3)21-14(20)17-6-4-11-12(8-17)16(11,13(18)19)10-5-7-22-9-10/h5,7,9,12-13H,4,6,8H2,1-3H3;5,7,9,11-12H,4,6,8H2,1-3H3,(H,18,19)
InChIKeyDOLVQBGDJNLIRN-UHFFFAOYSA-N
XLogP6.35
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.83
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850860
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 (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129869
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 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
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 3-[methyl(thiophene-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 71647088
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175754847
tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2C(C1)C2(C#N)c1ccsc1.CC(C)(C)OC(=O)N1CCC2C(C1)C2(C(=O)O)c1ccsc1.
What is the InChIKey of 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?
The InChIKey is DOLVQBGDJNLIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S.C16H21NO4S/c1-15(2,3)20-14(19)18-6-4-12-13(8-18)16(12,10-17)11-5-7-21-9-11;1-15(2,3)21-14(20)17-6-4-11-12(8-17)16(11,13(18)19)10-5-7-22-9-10/h5,7,9,12-13H,4,6,8H2,1-3H3;5,7,9,11-12H,4,6,8H2,1-3H3,(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 627.83 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170430690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).