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

C14H23NO6 — CID 133108994

IUPACtert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)[C@@H]1NC[C@H]2CCC[C@H]21.O=C(O)C(=O)O
InChIInChI=1S/C12H21NO2.C2H2O4/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t8-,9-,10-;/m1./s1
InChIKeyZCTXDLWZMFBZEV-RWDYHCJXSA-N
MW301.34 g/mol
LogP0.87
Rot. Bonds1

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

tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid (PubChem CID 133108994) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid.

Molecular Properties

Compound Nametert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid
PubChem CID133108994
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Nametert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)[C@@H]1NC[C@H]2CCC[C@H]21.O=C(O)C(=O)O
InChIInChI=1S/C12H21NO2.C2H2O4/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t8-,9-,10-;/m1./s1
InChIKeyZCTXDLWZMFBZEV-RWDYHCJXSA-N
XLogP0.87
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 124564917
methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 97358975
(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 13232017
3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 102895063
(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
CID 45082692
2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[c]pyrrole-3-carboxylic acid
CID 163706670
tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 58855747
methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate
CID 136589535
2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid
CID 102893529
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
tert-butyl (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate
CID 91827563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid?
The IUPAC name of tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid (CID 133108994) is tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid.
What is the SMILES notation for tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid?
The canonical SMILES for tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid is CC(C)(C)OC(=O)[C@@H]1NC[C@H]2CCC[C@H]21.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid?
The InChIKey is ZCTXDLWZMFBZEV-RWDYHCJXSA-N. The full InChI is InChI=1S/C12H21NO2.C2H2O4/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t8-,9-,10-;/m1./s1.
What are the key properties of tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid?
tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid has a molecular weight of 301.34 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid is sourced from PubChem (CID 133108994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).