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

C12H21NO2 — CID 18611877

IUPACtert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@H]2CCC[C@H]2N1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)10-7-8-5-4-6-9(8)13-10/h8-10,13H,4-7H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyHLKRXEYUBGHPLA-MGRQHWMJSA-N
MW211.30 g/mol
LogP1.86
Rot. Bonds1

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

tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 18611877) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID18611877
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@H]2CCC[C@H]2N1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)10-7-8-5-4-6-9(8)13-10/h8-10,13H,4-7H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyHLKRXEYUBGHPLA-MGRQHWMJSA-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

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

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Related Compounds

(1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate oxalate
CID 67080120
ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate hydrochloride
CID 72183111
2-Azabicyclo(3.3.0)octane-3-carboxylic acid
CID 194816
(1S,3aR,6aS)-Ethyl octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 53486407
methyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride
CID 137951908
SS-3122
CID 821222
Octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 11446836
methyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 16244076
(1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 59428239
tert-butyl (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylate
CID 86315338
methyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 13345331
ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 59519618

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (CID 18611877) is tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is CC(C)(C)OC(=O)C1C[C@H]2CCC[C@H]2N1.
What is the InChIKey of tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is HLKRXEYUBGHPLA-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)10-7-8-5-4-6-9(8)13-10/h8-10,13H,4-7H2,1-3H3/t8-,9-,10?/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
tert-butyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-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 (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 18611877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).