methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate

C18H27NO2 — CID 82958884

IUPACmethyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H27NO2/c1-18(2,3)15-9-11-19(12-10-15)13-14-7-5-6-8-16(14)17(20)21-4/h5-8,15H,9-13H2,1-4H3
InChIKeyKYXXTQPEEXXZAW-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.73
Rot. Bonds3

About methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate

methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate (PubChem CID 82958884) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
PubChem CID82958884
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H27NO2/c1-18(2,3)15-9-11-19(12-10-15)13-14-7-5-6-8-16(14)17(20)21-4/h5-8,15H,9-13H2,1-4H3
InChIKeyKYXXTQPEEXXZAW-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
2-[(4-tert-butylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76934516
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
[2-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methanamine
CID 62091604
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
CID 82969445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate (CID 82958884) is methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate is COC(=O)c1ccccc1CN1CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate?
The InChIKey is KYXXTQPEEXXZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2,3)15-9-11-19(12-10-15)13-14-7-5-6-8-16(14)17(20)21-4/h5-8,15H,9-13H2,1-4H3.
What are the key properties of methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate?
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate has a molecular weight of 289.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 82958884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).