potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C26H45KN2O8 — CID 158891517

IUPACpotassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)[O-].[K+]
InChIInChI=1S/2C12H19NO4.2CH4.K/c2*1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15;;;/h2*8H,4-7H2,1-3H3,(H,14,15);2*1H4;/q;;;;+1/p-1/t2*8-;;;/m00.../s1
InChIKeyJEHKEJMCZKQEEC-VSODYHHCSA-M
MW552.75 g/mol
LogP0.66
Rot. Bonds2

About potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 158891517) has the molecular formula C26H45KN2O8 and a molecular weight of 552.75 g/mol. Its IUPAC name is potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Namepotassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID158891517
Molecular FormulaC26H45KN2O8
Molecular Weight552.75 g/mol
Exact Mass552.28
IUPAC Namepotassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)[O-].[K+]
InChIInChI=1S/2C12H19NO4.2CH4.K/c2*1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15;;;/h2*8H,4-7H2,1-3H3,(H,14,15);2*1H4;/q;;;;+1/p-1/t2*8-;;;/m00.../s1
InChIKeyJEHKEJMCZKQEEC-VSODYHHCSA-M
XLogP0.66
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
CID 158104124
tert-butyl 6-prop-1-en-2-yl-5-azaspiro[2.4]heptane-5-carboxylate
CID 118333554
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate
CID 123726934
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903

Frequently Asked Questions

What is the IUPAC name of potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 158891517) is potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is C.C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)[O-].[K+].
What is the InChIKey of potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is JEHKEJMCZKQEEC-VSODYHHCSA-M. The full InChI is InChI=1S/2C12H19NO4.2CH4.K/c2*1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15;;;/h2*8H,4-7H2,1-3H3,(H,14,15);2*1H4;/q;;;;+1/p-1/t2*8-;;;/m00.../s1.
What are the key properties of potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 552.75 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 158891517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).