tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C13H23FN2O2 — CID 123173205

IUPACtert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC(F)(CN)C[C@@H]2C1
InChIInChI=1S/C13H23FN2O2/c1-12(2,3)18-11(17)16-6-9-4-13(14,8-15)5-10(9)7-16/h9-10H,4-8,15H2,1-3H3/t9-,10+,13?
InChIKeyOCKHFXGODSIQKV-HWYHXSKPSA-N
MW258.34 g/mol
LogP1.93
Rot. Bonds1

About tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 123173205) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID123173205
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Nametert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC(F)(CN)C[C@@H]2C1
InChIInChI=1S/C13H23FN2O2/c1-12(2,3)18-11(17)16-6-9-4-13(14,8-15)5-10(9)7-16/h9-10H,4-8,15H2,1-3H3/t9-,10+,13?
InChIKeyOCKHFXGODSIQKV-HWYHXSKPSA-N
XLogP1.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.93
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-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 123173205) is tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC(F)(CN)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is OCKHFXGODSIQKV-HWYHXSKPSA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-12(2,3)18-11(17)16-6-9-4-13(14,8-15)5-10(9)7-16/h9-10H,4-8,15H2,1-3H3/t9-,10+,13?.
What are the key properties of tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 1.93, 1 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-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 123173205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).