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

C14H26N2O2 — CID 66703882

IUPACtert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(CN)C1
InChIInChI=1S/C14H26N2O2/c1-10-5-11-7-16(9-14(11,6-10)8-15)12(17)18-13(2,3)4/h10-11H,5-9,15H2,1-4H3/t10?,11-,14-/m0/s1
InChIKeyGKNUQNMGOVOGNU-UCOFZHQHSA-N
MW254.37 g/mol
LogP2.23
Rot. Bonds1

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

tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 66703882) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID66703882
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(CN)C1
InChIInChI=1S/C14H26N2O2/c1-10-5-11-7-16(9-14(11,6-10)8-15)12(17)18-13(2,3)4/h10-11H,5-9,15H2,1-4H3/t10?,11-,14-/m0/s1
InChIKeyGKNUQNMGOVOGNU-UCOFZHQHSA-N
XLogP2.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.23
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)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 66703882) is tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(CN)C1.
What is the InChIKey of tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is GKNUQNMGOVOGNU-UCOFZHQHSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10-5-11-7-16(9-14(11,6-10)8-15)12(17)18-13(2,3)4/h10-11H,5-9,15H2,1-4H3/t10?,11-,14-/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 2.23, 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)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 66703882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).