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

C16H21NO2S — CID 90062406

IUPACtert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(c3ccsc3)CC2C1
InChIInChI=1S/C16H21NO2S/c1-16(2,3)19-15(18)17-8-13-6-12(7-14(13)9-17)11-4-5-20-10-11/h4-6,10,13-14H,7-9H2,1-3H3
InChIKeyHUQGYORPLWLYSI-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.02
Rot. Bonds1

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

tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 90062406) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID90062406
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Nametert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(c3ccsc3)CC2C1
InChIInChI=1S/C16H21NO2S/c1-16(2,3)19-15(18)17-8-13-6-12(7-14(13)9-17)11-4-5-20-10-11/h4-6,10,13-14H,7-9H2,1-3H3
InChIKeyHUQGYORPLWLYSI-UHFFFAOYSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
CID 138376500
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
CID 91175906
tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57042903
6-[3-[(3aS,6aR)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123634295
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 3-thiophen-3-ylpyrrole-1-carboxylate
CID 59745641
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155231270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 90062406) is tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2C=C(c3ccsc3)CC2C1.
What is the InChIKey of tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is HUQGYORPLWLYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,3)19-15(18)17-8-13-6-12(7-14(13)9-17)11-4-5-20-10-11/h4-6,10,13-14H,7-9H2,1-3H3.
What are the key properties of tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 291.42 g/mol, XLogP of 4.02, 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-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 90062406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).