tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane

C20H30N2O2 — CID 144777735

IUPACtert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(CC#N)CC1c1ccccc1
InChIInChI=1S/C18H24N2O2.C2H6/c1-18(2,3)22-17(21)20-12-10-14(9-11-19)13-16(20)15-7-5-4-6-8-15;1-2/h4-8,14,16H,9-10,12-13H2,1-3H3;1-2H3
InChIKeyISUOJHMSRKMIMH-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.31
Rot. Bonds2

About tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane

tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane (PubChem CID 144777735) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
PubChem CID144777735
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nametert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(CC#N)CC1c1ccccc1
InChIInChI=1S/C18H24N2O2.C2H6/c1-18(2,3)22-17(21)20-12-10-14(9-11-19)13-16(20)15-7-5-4-6-8-15;1-2/h4-8,14,16H,9-10,12-13H2,1-3H3;1-2H3
InChIKeyISUOJHMSRKMIMH-UHFFFAOYSA-N
XLogP5.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate
CID 175494264
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
CID 165142124
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 4-amino-2-(3-methylphenyl)piperidine-1-carboxylate
CID 84814848
tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
CID 170560960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane (CID 144777735) is tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(CC#N)CC1c1ccccc1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane?
The InChIKey is ISUOJHMSRKMIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C2H6/c1-18(2,3)22-17(21)20-12-10-14(9-11-19)13-16(20)15-7-5-4-6-8-15;1-2/h4-8,14,16H,9-10,12-13H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane?
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane has a molecular weight of 330.47 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane is sourced from PubChem (CID 144777735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).