tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate

C19H24N2O5 — CID 145464421

IUPACtert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)C#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C19H24N2O5/c1-18(2,3)26-17(23)21-11-9-19(24,10-12-21)8-7-15(22)14-5-6-16(25-4)20-13-14/h5-6,13,24H,9-12H2,1-4H3
InChIKeyZMEIBZZEYFWFAF-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate (PubChem CID 145464421) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
PubChem CID145464421
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)C#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C19H24N2O5/c1-18(2,3)26-17(23)21-11-9-19(24,10-12-21)8-7-15(22)14-5-6-16(25-4)20-13-14/h5-6,13,24H,9-12H2,1-4H3
InChIKeyZMEIBZZEYFWFAF-UHFFFAOYSA-N
XLogP2.04
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 145464518
1-O-tert-butyl 4-O-[(6-methoxy-3-pyridinyl)methyl] 4-ethylpiperidine-1,4-dicarboxylate
CID 175395425
tert-butyl 3-(6-methoxypyridine-3-carbonyl)piperidine-1-carboxylate
CID 164888365
tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate
CID 59293786
2-O-tert-butyl 7-O-(5-methoxy-2-pyridinyl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate
CID 90068547
tert-butyl 4-hydroxy-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate;cobalt;formaldehyde
CID 173291389
tert-butyl 4-[(Z)-6-methoxy-3-(6-methoxy-3-pyridinyl)-6-oxohex-3-enyl]piperidine-1-carboxylate
CID 67558657
tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
CID 170609123
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate (CID 145464421) is tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate is COc1ccc(C(=O)C#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The InChIKey is ZMEIBZZEYFWFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-18(2,3)26-17(23)21-11-9-19(24,10-12-21)8-7-15(22)14-5-6-16(25-4)20-13-14/h5-6,13,24H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 145464421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).