tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C12H21NO2 — CID 52915337

IUPACtert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-7-9-5-4-6-10(9)8-13/h9-10H,4-8H2,1-3H3/t9-,10+
InChIKeyCOUZDDDNQCVUDL-AOOOYVTPSA-N
MW211.30 g/mol
LogP2.65
Rot. Bonds

About tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 52915337) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID52915337
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-7-9-5-4-6-10(9)8-13/h9-10H,4-8H2,1-3H3/t9-,10+
InChIKeyCOUZDDDNQCVUDL-AOOOYVTPSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

cis-tert-Butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 10998692
rel-1,1-Dimethylethyl (3aR,6aS)-hexahydro-4-oxocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 29948688
4-Oxo-hexahydro-cyclopenta(c)pyrrole-2-carboxylic acid tert-butyl ester
CID 42614589
(3aR,5r,6aS)-tert-butyl 5-aminohexahydrocyclopenta(c)pyrrole-2(1H)-carboxylate
CID 58147576
Tert-butyl 5-amino-octahydrocyclopenta[c]pyrrole-2-carboxylate
CID 59011518
Tert-butyl 4-(aminomethyl)-octahydrocyclopenta[c]pyrrole-2-carboxylate
CID 84048567
tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta(c)pyrrole-2-carboxylate;hydrochloride
CID 91663843
tert-Butyl 5-oxohexahydrocyclopenta(c)pyrrole-2(1H)-carboxylate
CID 10998690
rac-tert-butyl (3aR,6aR)-5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate
CID 86306656
Tert-butyl 3-cyclobutylpyrrolidine-1-carboxylate
CID 163241672
cis-tert-Butyl 4-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 29948676
Tert-butyl 5,5-difluorohexahydrocyclopenta[C]pyrrole-2(1H)-carboxylate
CID 90224767

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 52915337) is tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is COUZDDDNQCVUDL-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-7-9-5-4-6-10(9)8-13/h9-10H,4-8H2,1-3H3/t9-,10+.
What are the key properties of tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 52915337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).