[2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate

C22H35NO2 — CID 174656857

IUPAC[2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCNC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1
InChIInChI=1S/C22H35NO2/c1-15(24)25-20-8-9-23-19(14-20)12-16-10-17(21(2,3)4)13-18(11-16)22(5,6)7/h10-11,13,19-20,23H,8-9,12,14H2,1-7H3
InChIKeyGQKREUXYZOYHCL-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.51
Rot. Bonds3

About [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate

[2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate (PubChem CID 174656857) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate
PubChem CID174656857
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name[2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCNC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1
InChIInChI=1S/C22H35NO2/c1-15(24)25-20-8-9-23-19(14-20)12-16-10-17(21(2,3)4)13-18(11-16)22(5,6)7/h10-11,13,19-20,23H,8-9,12,14H2,1-7H3
InChIKeyGQKREUXYZOYHCL-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate 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

[2-[(3-fluorophenyl)methyl]piperidin-4-yl] acetate
CID 174645078
[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate
CID 174645029
5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732082
[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl] acetate
CID 174645067
2-[2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 174722870
(4S)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine
CID 126669937
[2-(2-chloro-4-fluorophenyl)piperidin-4-yl] acetate
CID 175272378
ethane;piperidin-4-yl acetate
CID 144574283
2-[(3,5-difluorophenyl)methyl]-4-methylpiperidine
CID 105409335
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832
trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol
CID 15289749
tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride
CID 158123338

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate?
The IUPAC name of [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate (CID 174656857) is [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate.
What is the SMILES notation for [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate?
The canonical SMILES for [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate is CC(=O)OC1CCNC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1.
What is the InChIKey of [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate?
The InChIKey is GQKREUXYZOYHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-15(24)25-20-8-9-23-19(14-20)12-16-10-17(21(2,3)4)13-18(11-16)22(5,6)7/h10-11,13,19-20,23H,8-9,12,14H2,1-7H3.
What are the key properties of [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate?
[2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate has a molecular weight of 345.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl] acetate is sourced from PubChem (CID 174656857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).