tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane

C17H25NO2S — CID 157154723

IUPACtert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CC2C=C(c3cccs3)CC2C1
InChIInChI=1S/C16H21NO2S.CH4/c1-16(2,3)19-15(18)17-9-12-7-11(8-13(12)10-17)14-5-4-6-20-14;/h4-7,12-13H,8-10H2,1-3H3;1H4
InChIKeyALRDWLWTHZOJJY-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.65
Rot. Bonds1

About tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane

tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane (PubChem CID 157154723) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
PubChem CID157154723
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CC2C=C(c3cccs3)CC2C1
InChIInChI=1S/C16H21NO2S.CH4/c1-16(2,3)19-15(18)17-9-12-7-11(8-13(12)10-17)14-5-4-6-20-14;/h4-7,12-13H,8-10H2,1-3H3;1H4
InChIKeyALRDWLWTHZOJJY-UHFFFAOYSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane with MolForge

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Related Compounds

tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90062406
tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
CID 138376500
tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 91812091
tert-butyl 7-thiophen-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973740
tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate
CID 102151559
2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
CID 91175906
tert-butyl (1S,5R)-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855149
tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57042903
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
CID 7145997
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane?
The IUPAC name of tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane (CID 157154723) is tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane.
What is the SMILES notation for tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane?
The canonical SMILES for tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane is C.CC(C)(C)OC(=O)N1CC2C=C(c3cccs3)CC2C1.
What is the InChIKey of tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane?
The InChIKey is ALRDWLWTHZOJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S.CH4/c1-16(2,3)19-15(18)17-9-12-7-11(8-13(12)10-17)14-5-4-6-20-14;/h4-7,12-13H,8-10H2,1-3H3;1H4.
What are the key properties of tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane?
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane has a molecular weight of 307.46 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane is sourced from PubChem (CID 157154723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).