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

C13H24N2O2 — CID 164557759

IUPACtert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)C[C@@]2(C)C1
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-7-9-5-10(14)6-13(9,4)8-15/h9-10H,5-8,14H2,1-4H3/t9-,10+,13+/m1/s1
InChIKeyOLKXXAPHAMWRET-NRUUGDAUSA-N
MW240.35 g/mol
LogP1.98
Rot. Bonds

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

tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 164557759) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID164557759
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)C[C@@]2(C)C1
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-7-9-5-10(14)6-13(9,4)8-15/h9-10H,5-8,14H2,1-4H3/t9-,10+,13+/m1/s1
InChIKeyOLKXXAPHAMWRET-NRUUGDAUSA-N
XLogP1.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 138106317
tert-butyl 3a-methyl-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 78035523
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
tert-butyl (3S,5S)-3-amino-5-hydroxypiperidine-1-carboxylate
CID 124510092
tert-butyl 3-amino-5-hydroxypiperidine-1-carboxylate
CID 83680140
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 53408539
(3R,4R)-4-amino-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175374024
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 164557759) is tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)C[C@@]2(C)C1.
What is the InChIKey of tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is OLKXXAPHAMWRET-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-7-9-5-10(14)6-13(9,4)8-15/h9-10H,5-8,14H2,1-4H3/t9-,10+,13+/m1/s1.
What are the key properties of tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 164557759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).