tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

C12H21NO2 — CID 124564917

IUPACtert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1NC[C@@H]2CCC[C@H]21
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10/h8-10,13H,4-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyNEKNRPZRUGJBHN-IVZWLZJFSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds1

About tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 124564917) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID124564917
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1NC[C@@H]2CCC[C@H]21
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10/h8-10,13H,4-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyNEKNRPZRUGJBHN-IVZWLZJFSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (CID 124564917) is tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1NC[C@@H]2CCC[C@H]21.
What is the InChIKey of tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is NEKNRPZRUGJBHN-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10/h8-10,13H,4-7H2,1-3H3/t8-,9+,10+/m0/s1.
What are the key properties of tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 124564917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).