tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride

C12H22ClNO2 — CID 19902530

IUPACtert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C1CC2CCCC2N1.Cl
InChIInChI=1S/C12H21NO2.ClH/c1-12(2,3)15-11(14)10-7-8-5-4-6-9(8)13-10;/h8-10,13H,4-7H2,1-3H3;1H
InChIKeyJKHXROCTSRBGAY-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride

tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride (PubChem CID 19902530) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
PubChem CID19902530
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Nametert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C1CC2CCCC2N1.Cl
InChIInChI=1S/C12H21NO2.ClH/c1-12(2,3)15-11(14)10-7-8-5-4-6-9(8)13-10;/h8-10,13H,4-7H2,1-3H3;1H
InChIKeyJKHXROCTSRBGAY-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride (CID 19902530) is tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)C1CC2CCCC2N1.Cl.
What is the InChIKey of tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride?
The InChIKey is JKHXROCTSRBGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2.ClH/c1-12(2,3)15-11(14)10-7-8-5-4-6-9(8)13-10;/h8-10,13H,4-7H2,1-3H3;1H.
What are the key properties of tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride?
tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride has a molecular weight of 247.77 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 19902530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).