lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C10H16F2LiNO4 — CID 167740967

IUPAClithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCN(CCC(F)(F)C(=O)[O-])C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C10H17F2NO4.Li/c1-9(2,3)17-8(16)13(4)6-5-10(11,12)7(14)15;/h5-6H2,1-4H3,(H,14,15);/q;+1/p-1
InChIKeyQLHAWBAQVFGHPH-UHFFFAOYSA-M
MW259.18 g/mol
LogP-2.37
Rot. Bonds4

About lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 167740967) has the molecular formula C10H16F2LiNO4 and a molecular weight of 259.18 g/mol. Its IUPAC name is lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namelithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID167740967
Molecular FormulaC10H16F2LiNO4
Molecular Weight259.18 g/mol
Exact Mass259.12
IUPAC Namelithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCN(CCC(F)(F)C(=O)[O-])C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C10H17F2NO4.Li/c1-9(2,3)17-8(16)13(4)6-5-10(11,12)7(14)15;/h5-6H2,1-4H3,(H,14,15);/q;+1/p-1
InChIKeyQLHAWBAQVFGHPH-UHFFFAOYSA-M
XLogP-2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 5-2.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 167740967) is lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CN(CCC(F)(F)C(=O)[O-])C(=O)OC(C)(C)C.[Li+].
What is the InChIKey of lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is QLHAWBAQVFGHPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17F2NO4.Li/c1-9(2,3)17-8(16)13(4)6-5-10(11,12)7(14)15;/h5-6H2,1-4H3,(H,14,15);/q;+1/p-1.
What are the key properties of lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 259.18 g/mol, XLogP of -2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 167740967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).