tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate

C20H25NO4 — CID 145464518

IUPACtert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)C#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H25NO4/c1-15-5-7-16(8-6-15)17(22)9-10-20(24)11-13-21(14-12-20)18(23)25-19(2,3)4/h5-8,24H,11-14H2,1-4H3
InChIKeyMZRMEFXLVIFZCQ-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.94
Rot. Bonds1

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

tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate (PubChem CID 145464518) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
PubChem CID145464518
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nametert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)C#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H25NO4/c1-15-5-7-16(8-6-15)17(22)9-10-20(24)11-13-21(14-12-20)18(23)25-19(2,3)4/h5-8,24H,11-14H2,1-4H3
InChIKeyMZRMEFXLVIFZCQ-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 145464421
tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate
CID 59293786
tert-butyl 4-hydroxy-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate;cobalt;formaldehyde
CID 173291389
tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate
CID 86730455
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
CID 170609123
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 4-ethyl-4-(4-methoxycarbonylanilino)piperidine-1-carboxylate
CID 139332288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate (CID 145464518) is tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate is Cc1ccc(C(=O)C#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
The InChIKey is MZRMEFXLVIFZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-15-5-7-16(8-6-15)17(22)9-10-20(24)11-13-21(14-12-20)18(23)25-19(2,3)4/h5-8,24H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 145464518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).