lithium 3-methyl-3-(prop-2-enoylamino)butanoate

C8H12LiNO3 — CID 175226947

IUPAClithium 3-methyl-3-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NC(C)(C)CC(=O)[O-].[Li+]
InChIInChI=1S/C8H13NO3.Li/c1-4-6(10)9-8(2,3)5-7(11)12;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyAJVAXWPNGHAOQU-UHFFFAOYSA-M
MW177.13 g/mol
LogP-3.79
Rot. Bonds4

About lithium 3-methyl-3-(prop-2-enoylamino)butanoate

lithium 3-methyl-3-(prop-2-enoylamino)butanoate (PubChem CID 175226947) has the molecular formula C8H12LiNO3 and a molecular weight of 177.13 g/mol. Its IUPAC name is lithium 3-methyl-3-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Namelithium 3-methyl-3-(prop-2-enoylamino)butanoate
PubChem CID175226947
Molecular FormulaC8H12LiNO3
Molecular Weight177.13 g/mol
Exact Mass177.10
IUPAC Namelithium 3-methyl-3-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NC(C)(C)CC(=O)[O-].[Li+]
InChIInChI=1S/C8H13NO3.Li/c1-4-6(10)9-8(2,3)5-7(11)12;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyAJVAXWPNGHAOQU-UHFFFAOYSA-M
XLogP-3.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 5-3.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
2-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate
CID 88537521
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
2-methyl-2-(prop-2-enoylamino)propanoate
CID 19018280
[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
CID 150077242
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
trimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium chloride
CID 11775668
N-(4-methoxy-2,4-dimethylpentan-2-yl)prop-2-enamide
CID 166835322

Frequently Asked Questions

What is the IUPAC name of lithium 3-methyl-3-(prop-2-enoylamino)butanoate?
The IUPAC name of lithium 3-methyl-3-(prop-2-enoylamino)butanoate (CID 175226947) is lithium 3-methyl-3-(prop-2-enoylamino)butanoate.
What is the SMILES notation for lithium 3-methyl-3-(prop-2-enoylamino)butanoate?
The canonical SMILES for lithium 3-methyl-3-(prop-2-enoylamino)butanoate is C=CC(=O)NC(C)(C)CC(=O)[O-].[Li+].
What is the InChIKey of lithium 3-methyl-3-(prop-2-enoylamino)butanoate?
The InChIKey is AJVAXWPNGHAOQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO3.Li/c1-4-6(10)9-8(2,3)5-7(11)12;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of lithium 3-methyl-3-(prop-2-enoylamino)butanoate?
lithium 3-methyl-3-(prop-2-enoylamino)butanoate has a molecular weight of 177.13 g/mol, XLogP of -3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-methyl-3-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 175226947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).