tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate

C22H35NO3 — CID 175401006

IUPACtert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate
SMILESCC(C)C(COC1CCN(Cc2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO3/c1-17(2)20(21(24)26-22(3,4)5)16-25-19-11-13-23(14-12-19)15-18-9-7-6-8-10-18/h6-10,17,19-20H,11-16H2,1-5H3
InChIKeySACSFQZVZPUMJZ-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate

tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate (PubChem CID 175401006) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate
PubChem CID175401006
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nametert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate
SMILESCC(C)C(COC1CCN(Cc2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO3/c1-17(2)20(21(24)26-22(3,4)5)16-25-19-11-13-23(14-12-19)15-18-9-7-6-8-10-18/h6-10,17,19-20H,11-16H2,1-5H3
InChIKeySACSFQZVZPUMJZ-UHFFFAOYSA-N
XLogP4.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
CID 14997630
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 163245986
1-benzyl-3-(2-methylpropoxy)pyrrolidine
CID 67473333
3-(1-benzylpiperidin-4-yl)oxypropanamide
CID 2779233
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
methyl 2-(1-benzylpiperidin-4-yl)oxy-2-methylpropanoate
CID 155390510
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate
CID 130251446
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
2-[(1-benzylpiperidin-4-yl)amino]-2-methylpropanamide
CID 61211452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate (CID 175401006) is tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate is CC(C)C(COC1CCN(Cc2ccccc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate?
The InChIKey is SACSFQZVZPUMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-17(2)20(21(24)26-22(3,4)5)16-25-19-11-13-23(14-12-19)15-18-9-7-6-8-10-18/h6-10,17,19-20H,11-16H2,1-5H3.
What are the key properties of tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate?
tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate has a molecular weight of 361.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate is sourced from PubChem (CID 175401006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).