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

C12H21NO2 — CID 124703584

IUPACtert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12CCC[C@@H]1NCC2
InChIInChI=1S/C12H21NO2/c1-11(2,3)15-10(14)12-6-4-5-9(12)13-8-7-12/h9,13H,4-8H2,1-3H3/t9-,12-/m0/s1
InChIKeyJCUJOIBNKHIOMX-CABZTGNLSA-N
MW211.30 g/mol
LogP1.86
Rot. Bonds1

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

tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate (PubChem CID 124703584) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
PubChem CID124703584
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12CCC[C@@H]1NCC2
InChIInChI=1S/C12H21NO2/c1-11(2,3)15-10(14)12-6-4-5-9(12)13-8-7-12/h9,13H,4-8H2,1-3H3/t9-,12-/m0/s1
InChIKeyJCUJOIBNKHIOMX-CABZTGNLSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate (CID 124703584) is tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate is CC(C)(C)OC(=O)[C@]12CCC[C@@H]1NCC2.
What is the InChIKey of tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate?
The InChIKey is JCUJOIBNKHIOMX-CABZTGNLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-11(2,3)15-10(14)12-6-4-5-9(12)13-8-7-12/h9,13H,4-8H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate?
tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate is sourced from PubChem (CID 124703584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).