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

C12H21NO2 — CID 138393835

IUPACtert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)8-4-9-6-13-7-10(9)5-8/h8-10,13H,4-7H2,1-3H3/t8?,9-,10+
InChIKeyPPGNSMDVJRFCRH-PBINXNQUSA-N
MW211.30 g/mol
LogP1.57
Rot. Bonds1

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

tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate (PubChem CID 138393835) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
PubChem CID138393835
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)8-4-9-6-13-7-10(9)5-8/h8-10,13H,4-7H2,1-3H3/t8?,9-,10+
InChIKeyPPGNSMDVJRFCRH-PBINXNQUSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(azetidin-3-ylmethyl)cyclobutane-1-carboxylate
CID 176906167
tert-butyl (3S,5S)-5-(dimethylamino)piperidine-3-carboxylate
CID 125458760
propan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 25094471
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl cyclopropanecarboxylate
CID 157212632
ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
CID 15283651
tert-butyl (3S,5R)-5-[methyl(propan-2-yl)amino]piperidine-3-carboxylate
CID 125456848
cyclopentyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 25094738
tert-butyl (3S,5S)-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]piperidine-3-carboxylate
CID 125458007

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate (CID 138393835) is tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)C1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate?
The InChIKey is PPGNSMDVJRFCRH-PBINXNQUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)8-4-9-6-13-7-10(9)5-8/h8-10,13H,4-7H2,1-3H3/t8?,9-,10+.
What are the key properties of tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 138393835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).