lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride

C26H49LiN2O10S — CID 161138946

About lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride

lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride (PubChem CID 161138946) has the molecular formula C26H49LiN2O10S and a molecular weight of 589.70 g/mol. Its IUPAC name is lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride.

Molecular Properties

• Compound Name: lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride
• PubChem CID: 161138946
• Molecular Formula: C26H49LiN2O10S
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.33
• IUPAC Name: lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride
• SMILES: CCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CCO1.CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCO1.[2H]CS.[H-].[Li+]
• InChI: InChI=1S/C13H23NO5.C12H21NO5.CH4S.Li.H/c1-6-17-10(15)13(5)9-14(7-8-18-13)11(16)19-12(2,3)4;1-5-16-10(14)9-8-13(6-7-17-9)11(15)18-12(2,3)4;1-2;;/h6-9H2,1-5H3;9H,5-8H2,1-4H3;2H,1H3;;/q;;;+1;-1/i;;1D
• InChIKey: OVPBEHHVCDCGJZ-JCJDDGPNSA-N
• XLogP: 0.42
• TPSA: 130.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride?

The IUPAC name of lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride (CID 161138946) is lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride.

What is the SMILES notation for lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride?

The canonical SMILES for lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride is CCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CCO1.CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCO1.[2H]CS.[H-].[Li+].

What is the InChIKey of lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride?

The InChIKey is OVPBEHHVCDCGJZ-JCJDDGPNSA-N. The full InChI is InChI=1S/C13H23NO5.C12H21NO5.CH4S.Li.H/c1-6-17-10(15)13(5)9-14(7-8-18-13)11(16)19-12(2,3)4;1-5-16-10(14)9-8-13(6-7-17-9)11(15)18-12(2,3)4;1-2;;/h6-9H2,1-5H3;9H,5-8H2,1-4H3;2H,1H3;;/q;;;+1;-1/i;;1D;;.

What are the key properties of lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride?

lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride has a molecular weight of 589.70 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;4-O-tert-butyl 2-O-ethyl morpholine-2,4-dicarboxylate;deuteriomethanethiol;hydride is sourced from PubChem (CID 161138946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).