lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate

C20H33LiN2O3 — CID 87898685

IUPAClithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
SMILESCc1cccnc1C1(O)CCN(C(=O)OC(C)(C)C)CC1.[CH2-]CCC.[Li+]
InChIInChI=1S/C16H24N2O3.C4H9.Li/c1-12-6-5-9-17-13(12)16(20)7-10-18(11-8-16)14(19)21-15(2,3)4;1-3-4-2;/h5-6,9,20H,7-8,10-11H2,1-4H3;1,3-4H2,2H3;/q;-1;+1
InChIKeyCYEMVUQJFKHJDU-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.23
Rot. Bonds2

About lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate

lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate (PubChem CID 87898685) has the molecular formula C20H33LiN2O3 and a molecular weight of 356.44 g/mol. Its IUPAC name is lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namelithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
PubChem CID87898685
Molecular FormulaC20H33LiN2O3
Molecular Weight356.44 g/mol
Exact Mass356.27
IUPAC Namelithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
SMILESCc1cccnc1C1(O)CCN(C(=O)OC(C)(C)C)CC1.[CH2-]CCC.[Li+]
InChIInChI=1S/C16H24N2O3.C4H9.Li/c1-12-6-5-9-17-13(12)16(20)7-10-18(11-8-16)14(19)21-15(2,3)4;1-3-4-2;/h5-6,9,20H,7-8,10-11H2,1-4H3;1,3-4H2,2H3;/q;-1;+1
InChIKeyCYEMVUQJFKHJDU-UHFFFAOYSA-N
XLogP1.23
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate
CID 175022119
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 67271625
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352807
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 7-oxospiro[6,8-dihydroquinoline-5,4'-piperidine]-1'-carboxylate
CID 176821528
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362

Frequently Asked Questions

What is the IUPAC name of lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate (CID 87898685) is lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate is Cc1cccnc1C1(O)CCN(C(=O)OC(C)(C)C)CC1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The InChIKey is CYEMVUQJFKHJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C4H9.Li/c1-12-6-5-9-17-13(12)16(20)7-10-18(11-8-16)14(19)21-15(2,3)4;1-3-4-2;/h5-6,9,20H,7-8,10-11H2,1-4H3;1,3-4H2,2H3;/q;-1;+1.
What are the key properties of lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 87898685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).