methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate

C16H22N2O3 — CID 82957081

IUPACmethyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCC(CC(N)=O)CC1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)14-5-3-2-4-13(14)11-18-8-6-12(7-9-18)10-15(17)19/h2-5,12H,6-11H2,1H3,(H2,17,19)
InChIKeyQHIXPJIHVNPNPQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.56
Rot. Bonds5

About methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate

methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 82957081) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
PubChem CID82957081
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCC(CC(N)=O)CC1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)14-5-3-2-4-13(14)11-18-8-6-12(7-9-18)10-15(17)19/h2-5,12H,6-11H2,1H3,(H2,17,19)
InChIKeyQHIXPJIHVNPNPQ-UHFFFAOYSA-N
XLogP1.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
2-[1-[(2-carbamoylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606723
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methane;methyl 2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 78582440
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzohydrazide
CID 112629323
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate (CID 82957081) is methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCC(CC(N)=O)CC1.
What is the InChIKey of methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is QHIXPJIHVNPNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)14-5-3-2-4-13(14)11-18-8-6-12(7-9-18)10-15(17)19/h2-5,12H,6-11H2,1H3,(H2,17,19).
What are the key properties of methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate?
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 82957081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).