sodium 1-methyl-5-oxopyrrolidine-3-carboxylate

C6H8NNaO3 — CID 23695988

IUPACsodium 1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCN1CC(C(=O)[O-])CC1=O.[Na+]
InChIInChI=1S/C6H9NO3.Na/c1-7-3-4(6(9)10)2-5(7)8;/h4H,2-3H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyMLQPRLORQXODET-UHFFFAOYSA-M
MW165.12 g/mol
LogP-4.78
Rot. Bonds1

About sodium 1-methyl-5-oxopyrrolidine-3-carboxylate

sodium 1-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 23695988) has the molecular formula C6H8NNaO3 and a molecular weight of 165.12 g/mol. Its IUPAC name is sodium 1-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID23695988
Molecular FormulaC6H8NNaO3
Molecular Weight165.12 g/mol
Exact Mass165.04
IUPAC Namesodium 1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCN1CC(C(=O)[O-])CC1=O.[Na+]
InChIInChI=1S/C6H9NO3.Na/c1-7-3-4(6(9)10)2-5(7)8;/h4H,2-3H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyMLQPRLORQXODET-UHFFFAOYSA-M
XLogP-4.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 5-4.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester
CID 108402
1-Methyl-5-oxopyrrolidine-3-carboxylic acid
CID 122766
5-Oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid
CID 3151004
1-tert-Butyl-5-oxopyrrolidine-3-carboxylic acid
CID 3163418
1-[3-(Dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3023569
1-Hexyl-4-methoxycarbonyl-2-pyrrolidone
CID 3054633
1-Ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 4715303
1-Isobutyl-5-oxopyrrolidine-3-carboxylic acid
CID 4777942
1-Sec-butyl-5-oxopyrrolidine-3-carboxylic acid
CID 4777950
1-Butyl-5-oxopyrrolidine-3-carboxylic acid
CID 3016409
Methyl 1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 17389893
Methyl 5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylate
CID 20372066

Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of sodium 1-methyl-5-oxopyrrolidine-3-carboxylate (CID 23695988) is sodium 1-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for sodium 1-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for sodium 1-methyl-5-oxopyrrolidine-3-carboxylate is CN1CC(C(=O)[O-])CC1=O.[Na+].
What is the InChIKey of sodium 1-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MLQPRLORQXODET-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO3.Na/c1-7-3-4(6(9)10)2-5(7)8;/h4H,2-3H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 1-methyl-5-oxopyrrolidine-3-carboxylate?
sodium 1-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 165.12 g/mol, XLogP of -4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23695988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).