tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate

C12H22N2O2 — CID 124703885

IUPACtert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(N)CCC[C@@H]12
InChIInChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-7-12(13)6-4-5-9(12)14/h9H,4-8,13H2,1-3H3/t9-,12-/m1/s1
InChIKeyTUBKTTUXJKGATN-BXKDBHETSA-N
MW226.32 g/mol
LogP1.88
Rot. Bonds

About tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate

tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate (PubChem CID 124703885) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
PubChem CID124703885
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(N)CCC[C@@H]12
InChIInChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-7-12(13)6-4-5-9(12)14/h9H,4-8,13H2,1-3H3/t9-,12-/m1/s1
InChIKeyTUBKTTUXJKGATN-BXKDBHETSA-N
XLogP1.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate (CID 124703885) is tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(N)CCC[C@@H]12.
What is the InChIKey of tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is TUBKTTUXJKGATN-BXKDBHETSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-7-12(13)6-4-5-9(12)14/h9H,4-8,13H2,1-3H3/t9-,12-/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 124703885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).