tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate

C20H27NO2 — CID 118525540

IUPACtert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
SMILESC#Cc1ccc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-5-16-6-8-17(9-7-16)10-11-18-12-14-21(15-13-18)19(22)23-20(2,3)4/h1,6-9,18H,10-15H2,2-4H3
InChIKeyDMRRNEKNLJBUBY-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate (PubChem CID 118525540) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
PubChem CID118525540
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nametert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
SMILESC#Cc1ccc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-5-16-6-8-17(9-7-16)10-11-18-12-14-21(15-13-18)19(22)23-20(2,3)4/h1,6-9,18H,10-15H2,2-4H3
InChIKeyDMRRNEKNLJBUBY-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 52544737
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
CID 173155736
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate (CID 118525540) is tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate is C#Cc1ccc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is DMRRNEKNLJBUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-16-6-8-17(9-7-16)10-11-18-12-14-21(15-13-18)19(22)23-20(2,3)4/h1,6-9,18H,10-15H2,2-4H3.
What are the key properties of tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118525540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).