potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate

C12H11ClKNO3 — CID 156863444

IUPACpotassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
SMILESO=C([O-])c1cccc(N2CC3(COC3)C2)c1Cl.[K+]
InChIInChI=1S/C12H12ClNO3.K/c13-10-8(11(15)16)2-1-3-9(10)14-4-12(5-14)6-17-7-12;/h1-3H,4-7H2,(H,15,16);/q;+1/p-1
InChIKeyLMJFVBGUSXKZCN-UHFFFAOYSA-M
MW291.77 g/mol
LogP-2.46
Rot. Bonds2

About potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate

potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate (PubChem CID 156863444) has the molecular formula C12H11ClKNO3 and a molecular weight of 291.77 g/mol. Its IUPAC name is potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate.

Molecular Properties

Compound Namepotassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
PubChem CID156863444
Molecular FormulaC12H11ClKNO3
Molecular Weight291.77 g/mol
Exact Mass291.01
IUPAC Namepotassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
SMILESO=C([O-])c1cccc(N2CC3(COC3)C2)c1Cl.[K+]
InChIInChI=1S/C12H12ClNO3.K/c13-10-8(11(15)16)2-1-3-9(10)14-4-12(5-14)6-17-7-12;/h1-3H,4-7H2,(H,15,16);/q;+1/p-1
InChIKeyLMJFVBGUSXKZCN-UHFFFAOYSA-M
XLogP-2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 5-2.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoyl]-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-one
CID 138740251
lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate
CID 163206826
2-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324
lithium 2-chloro-3-(2-oxoimidazolidin-1-yl)benzoate
CID 163206791
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
2-methyl-3-morpholin-4-ylbenzoate
CID 7148425
2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid
CID 163206835
3-(2-chloro-3-fluoroanilino)-4-[2-hydroxy-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 88545396
methyl 6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carboxylate
CID 172806493
2-oxa-6-azaspiro[3.3]heptan-6-yl(phenyl)methanone
CID 170975673
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557
1-[7-[2-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]amino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone
CID 170739913

Frequently Asked Questions

What is the IUPAC name of potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate?
The IUPAC name of potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate (CID 156863444) is potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate.
What is the SMILES notation for potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate?
The canonical SMILES for potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate is O=C([O-])c1cccc(N2CC3(COC3)C2)c1Cl.[K+].
What is the InChIKey of potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate?
The InChIKey is LMJFVBGUSXKZCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12ClNO3.K/c13-10-8(11(15)16)2-1-3-9(10)14-4-12(5-14)6-17-7-12;/h1-3H,4-7H2,(H,15,16);/q;+1/p-1.
What are the key properties of potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate?
potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate has a molecular weight of 291.77 g/mol, XLogP of -2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-chloro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate is sourced from PubChem (CID 156863444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).