sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate

C8H11NaO3 — CID 146050196

IUPACsodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC12CCC(C(=O)[O-])(CO1)C2.[Na+]
InChIInChI=1S/C8H12O3.Na/c1-7-2-3-8(4-7,5-11-7)6(9)10;/h2-5H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyMLPGNTXFBSAEPO-UHFFFAOYSA-M
MW178.16 g/mol
LogP-3.30
Rot. Bonds1

About sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate

sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 146050196) has the molecular formula C8H11NaO3 and a molecular weight of 178.16 g/mol. Its IUPAC name is sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Namesodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID146050196
Molecular FormulaC8H11NaO3
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Namesodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC12CCC(C(=O)[O-])(CO1)C2.[Na+]
InChIInChI=1S/C8H12O3.Na/c1-7-2-3-8(4-7,5-11-7)6(9)10;/h2-5H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyMLPGNTXFBSAEPO-UHFFFAOYSA-M
XLogP-3.30
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-3.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone
CID 154655879
1-methyl-2-oxabicyclo[2.2.1]heptan-4-amine
CID 138040399
trans-(1S,2S)-1,2-dimethylcyclopropane-1,2-dicarboxylate
CID 6976393
1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone
CID 130027961
5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate
CID 71335281
1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone
CID 13227637
dipotassium;1,2-dimethylcyclopropane-1,2-dicarboxylate
CID 21039581
4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 118221280
nonasodium;nonaacetate
CID 173443222
methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 155894926
(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)carbamoylazanium
CID 163902878
gallium tris(1-methylcyclopentane-1-carboxylate)
CID 22604540

Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate (CID 146050196) is sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate is CC12CCC(C(=O)[O-])(CO1)C2.[Na+].
What is the InChIKey of sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is MLPGNTXFBSAEPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O3.Na/c1-7-2-3-8(4-7,5-11-7)6(9)10;/h2-5H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 178.16 g/mol, XLogP of -3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 146050196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).