lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate

C12H19LiN2O3 — CID 142547771

IUPAClithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
SMILESCN(C)C/C=C/C(=O)N1CCC(C(=O)[O-])CC1.[Li+]
InChIInChI=1S/C12H20N2O3.Li/c1-13(2)7-3-4-11(15)14-8-5-10(6-9-14)12(16)17;/h3-4,10H,5-9H2,1-2H3,(H,16,17);/q;+1/p-1/b4-3+;
InChIKeyVYFOAWQBYBFLOR-BJILWQEISA-M
MW246.24 g/mol
LogP-3.90
Rot. Bonds4

About lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate

lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate (PubChem CID 142547771) has the molecular formula C12H19LiN2O3 and a molecular weight of 246.24 g/mol. Its IUPAC name is lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namelithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
PubChem CID142547771
Molecular FormulaC12H19LiN2O3
Molecular Weight246.24 g/mol
Exact Mass246.16
IUPAC Namelithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
SMILESCN(C)C/C=C/C(=O)N1CCC(C(=O)[O-])CC1.[Li+]
InChIInChI=1S/C12H20N2O3.Li/c1-13(2)7-3-4-11(15)14-8-5-10(6-9-14)12(16)17;/h3-4,10H,5-9H2,1-2H3,(H,16,17);/q;+1/p-1/b4-3+;
InChIKeyVYFOAWQBYBFLOR-BJILWQEISA-M
XLogP-3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-3.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one
CID 176557819
1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile
CID 138042751
tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
CID 178119946
(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one
CID 129306632
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 171147165
4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 90739083
(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one
CID 166407447
(E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one
CID 167185712

Frequently Asked Questions

What is the IUPAC name of lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate (CID 142547771) is lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate is CN(C)C/C=C/C(=O)N1CCC(C(=O)[O-])CC1.[Li+].
What is the InChIKey of lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The InChIKey is VYFOAWQBYBFLOR-BJILWQEISA-M. The full InChI is InChI=1S/C12H20N2O3.Li/c1-13(2)7-3-4-11(15)14-8-5-10(6-9-14)12(16)17;/h3-4,10H,5-9H2,1-2H3,(H,16,17);/q;+1/p-1/b4-3+;.
What are the key properties of lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate has a molecular weight of 246.24 g/mol, XLogP of -3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 142547771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).