lithium 4-methyl-3-oxomorpholine-2-carboxylate

C6H8LiNO4 — CID 134690767

IUPAClithium 4-methyl-3-oxomorpholine-2-carboxylate
SMILESCN1CCOC(C(=O)[O-])C1=O.[Li+]
InChIInChI=1S/C6H9NO4.Li/c1-7-2-3-11-4(5(7)8)6(9)10;/h4H,2-3H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyKWCASFWKMPJHOQ-UHFFFAOYSA-M
MW165.07 g/mol
LogP-5.40
Rot. Bonds1

About lithium 4-methyl-3-oxomorpholine-2-carboxylate

lithium 4-methyl-3-oxomorpholine-2-carboxylate (PubChem CID 134690767) has the molecular formula C6H8LiNO4 and a molecular weight of 165.07 g/mol. Its IUPAC name is lithium 4-methyl-3-oxomorpholine-2-carboxylate.

Molecular Properties

Compound Namelithium 4-methyl-3-oxomorpholine-2-carboxylate
PubChem CID134690767
Molecular FormulaC6H8LiNO4
Molecular Weight165.07 g/mol
Exact Mass165.06
IUPAC Namelithium 4-methyl-3-oxomorpholine-2-carboxylate
SMILESCN1CCOC(C(=O)[O-])C1=O.[Li+]
InChIInChI=1S/C6H9NO4.Li/c1-7-2-3-11-4(5(7)8)6(9)10;/h4H,2-3H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyKWCASFWKMPJHOQ-UHFFFAOYSA-M
XLogP-5.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.07
LogP ≤ 5-5.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Acetylmorpholine-2-carboxylic acid
CID 20598078
Ethyl 4-methyl-3-oxomorpholine-2-carboxylate
CID 15649493
4-Methyl-3-oxomorpholine-2-carboxylic acid
CID 20242414
Diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate
CID 15649499
Lithium (R)-4-(tert-butoxycarbonyl)morpholine-2-carboxylate
CID 134859282
Methyl 4-(3,3,3-trifluoropropanoyl)morpholine-2-carboxylate
CID 78925972
Methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate
CID 78926562
Methyl 4-(2,2,2-trifluoroacetyl)morpholine-2-carboxylate
CID 78927206
Methyl 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carboxylate
CID 103209835
Methyl 4-(2,2-difluoroacetyl)morpholine-2-carboxylate
CID 103514364
Methyl 4-[2-(2,2,2-trifluoroethoxy)acetyl]morpholine-2-carboxylate
CID 103644630
2-(Methoxycarbonyl)morpholine-4-carboxylic acid
CID 17960342

Frequently Asked Questions

What is the IUPAC name of lithium 4-methyl-3-oxomorpholine-2-carboxylate?
The IUPAC name of lithium 4-methyl-3-oxomorpholine-2-carboxylate (CID 134690767) is lithium 4-methyl-3-oxomorpholine-2-carboxylate.
What is the SMILES notation for lithium 4-methyl-3-oxomorpholine-2-carboxylate?
The canonical SMILES for lithium 4-methyl-3-oxomorpholine-2-carboxylate is CN1CCOC(C(=O)[O-])C1=O.[Li+].
What is the InChIKey of lithium 4-methyl-3-oxomorpholine-2-carboxylate?
The InChIKey is KWCASFWKMPJHOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO4.Li/c1-7-2-3-11-4(5(7)8)6(9)10;/h4H,2-3H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of lithium 4-methyl-3-oxomorpholine-2-carboxylate?
lithium 4-methyl-3-oxomorpholine-2-carboxylate has a molecular weight of 165.07 g/mol, XLogP of -5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-methyl-3-oxomorpholine-2-carboxylate is sourced from PubChem (CID 134690767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).