tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate

C19H25NO3 — CID 162372020

IUPACtert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
SMILESCOC1(C#Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-14-12-19(22-4,13-15-20)11-10-16-8-6-5-7-9-16/h5-9H,12-15H2,1-4H3
InChIKeyXJPYAGNNLQYZSB-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.45
Rot. Bonds1

About tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate

tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate (PubChem CID 162372020) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
PubChem CID162372020
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
SMILESCOC1(C#Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-14-12-19(22-4,13-15-20)11-10-16-8-6-5-7-9-16/h5-9H,12-15H2,1-4H3
InChIKeyXJPYAGNNLQYZSB-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 57493828
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
CID 20664727
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate (CID 162372020) is tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate is COC1(C#Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate?
The InChIKey is XJPYAGNNLQYZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-14-12-19(22-4,13-15-20)11-10-16-8-6-5-7-9-16/h5-9H,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate?
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate is sourced from PubChem (CID 162372020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).