tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate

C14H23NO6 — CID 164512368

IUPACtert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate
SMILESCC(C)(C)OC(=O)[C@H]1[NH2+]C[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-;/m0./s1
InChIKeyZCTXDLWZMFBZEV-PUBMXKGKSA-N
MW301.34 g/mol
LogP-1.49
Rot. Bonds1

About tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate

tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate (PubChem CID 164512368) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate
PubChem CID164512368
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Nametert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate
SMILESCC(C)(C)OC(=O)[C@H]1[NH2+]C[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-;/m0./s1
InChIKeyZCTXDLWZMFBZEV-PUBMXKGKSA-N
XLogP-1.49
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate?
The IUPAC name of tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate (CID 164512368) is tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate.
What is the SMILES notation for tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate?
The canonical SMILES for tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate is CC(C)(C)OC(=O)[C@H]1[NH2+]C[C@@H]2CCC[C@@H]21.O=C([O-])C(=O)O.
What is the InChIKey of tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate?
The InChIKey is ZCTXDLWZMFBZEV-PUBMXKGKSA-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-;/m0./s1.
What are the key properties of tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate?
tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate has a molecular weight of 301.34 g/mol, XLogP of -1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-3-carboxylate;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 164512368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).