tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride

C12H23ClN2O2 — CID 91663843

IUPACtert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1.Cl
InChIInChI=1S/C12H22N2O2.ClH/c1-12(2,3)16-11(15)14-6-8-4-10(13)5-9(8)7-14;/h8-10H,4-7,13H2,1-3H3;1H/t8-,9+,10?;
InChIKeyQTIYWOFJLXOAGI-CVLICLBHSA-N
MW262.78 g/mol
LogP2.01
Rot. Bonds

About tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride

tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride (PubChem CID 91663843) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
PubChem CID91663843
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Nametert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1.Cl
InChIInChI=1S/C12H22N2O2.ClH/c1-12(2,3)16-11(15)14-6-8-4-10(13)5-9(8)7-14;/h8-10H,4-7,13H2,1-3H3;1H/t8-,9+,10?;
InChIKeyQTIYWOFJLXOAGI-CVLICLBHSA-N
XLogP2.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride (CID 91663843) is tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1.Cl.
What is the InChIKey of tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride?
The InChIKey is QTIYWOFJLXOAGI-CVLICLBHSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c1-12(2,3)16-11(15)14-6-8-4-10(13)5-9(8)7-14;/h8-10H,4-7,13H2,1-3H3;1H/t8-,9+,10?;.
What are the key properties of tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride?
tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride has a molecular weight of 262.78 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 91663843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).