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

C12H18KNO4 — CID 91827880

IUPACpotassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)[O-].[K+]
InChIInChI=1S/C12H19NO4.K/c1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15;/h8H,4-7H2,1-3H3,(H,14,15);/q;+1/p-1/t8-;/m0./s1
InChIKeyGEBJJTWUKLHQEH-QRPNPIFTSA-M
MW279.38 g/mol
LogP-2.47
Rot. Bonds1

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

potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 91827880) has the molecular formula C12H18KNO4 and a molecular weight of 279.38 g/mol. Its IUPAC name is potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Namepotassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID91827880
Molecular FormulaC12H18KNO4
Molecular Weight279.38 g/mol
Exact Mass279.09
IUPAC Namepotassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)[O-].[K+]
InChIInChI=1S/C12H19NO4.K/c1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15;/h8H,4-7H2,1-3H3,(H,14,15);/q;+1/p-1/t8-;/m0./s1
InChIKeyGEBJJTWUKLHQEH-QRPNPIFTSA-M
XLogP-2.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-Azaspiro[2.4]heptane-5,6-dicarboxylic acid, 5-(1,1-dimethylethyl) ester
CID 66620594
(6S)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 39871141
(2S)-1-((tert-butoxy)carbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid
CID 25067306
1-((Tert-butoxy)carbonyl)-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 4059597
(1S,2S,5R)-3-((tert-butoxy)carbonyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
CID 16228665
1-((Tert-butoxy)carbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid
CID 22235308
rac-(1R,2S,5S)-3-((tert-butoxy)carbonyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
CID 49760041
Cis-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 56773854
5-((Tert-butoxy)carbonyl)-5-azaspiro(2.4)heptane-4-carboxylic acid
CID 77193272
5-((Tert-butoxy)carbonyl)-1,1-difluoro-5-azaspiro(2.4)heptane-6-carboxylic acid
CID 78166511
(2R)-1-((tert-butoxy)carbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid
CID 94413384
6-((Tert-butoxy)carbonyl)-6-azaspiro(3.4)octane-7-carboxylic acid
CID 136576033

Frequently Asked Questions

What is the IUPAC name of potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate (CID 91827880) is potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)[O-].[K+].
What is the InChIKey of potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is GEBJJTWUKLHQEH-QRPNPIFTSA-M. The full InChI is InChI=1S/C12H19NO4.K/c1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15;/h8H,4-7H2,1-3H3,(H,14,15);/q;+1/p-1/t8-;/m0./s1.
What are the key properties of potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate?
potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 279.38 g/mol, XLogP of -2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 91827880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).