lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate

C12H19LiN2O3 — CID 142547721

IUPAClithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate
SMILESCN(C)C/C=C/C(=O)N1CCC[C@@H](C(=O)[O-])C1.[Li+]
InChIInChI=1S/C12H20N2O3.Li/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17;/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17);/q;+1/p-1/b6-4+;/t10-;/m1./s1
InChIKeyKMIZGEGIZGJPDZ-WBVBVZTASA-M
MW246.24 g/mol
LogP-3.90
Rot. Bonds4

About lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate

lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate (PubChem CID 142547721) has the molecular formula C12H19LiN2O3 and a molecular weight of 246.24 g/mol. Its IUPAC name is lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namelithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate
PubChem CID142547721
Molecular FormulaC12H19LiN2O3
Molecular Weight246.24 g/mol
Exact Mass246.16
IUPAC Namelithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate
SMILESCN(C)C/C=C/C(=O)N1CCC[C@@H](C(=O)[O-])C1.[Li+]
InChIInChI=1S/C12H20N2O3.Li/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17;/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17);/q;+1/p-1/b6-4+;/t10-;/m1./s1
InChIKeyKMIZGEGIZGJPDZ-WBVBVZTASA-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'}

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Frequently Asked Questions

What is the IUPAC name of lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate (CID 142547721) is lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate is CN(C)C/C=C/C(=O)N1CCC[C@@H](C(=O)[O-])C1.[Li+].
What is the InChIKey of lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate?
The InChIKey is KMIZGEGIZGJPDZ-WBVBVZTASA-M. The full InChI is InChI=1S/C12H20N2O3.Li/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17;/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17);/q;+1/p-1/b6-4+;/t10-;/m1./s1.
What are the key properties of lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate?
lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-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 (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 142547721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).