methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate

C15H22N2O2 — CID 117019246

IUPACmethyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCCC(N)C2(C)C)c1
InChIInChI=1S/C15H22N2O2/c1-15(2)13(16)8-5-9-17(15)12-7-4-6-11(10-12)14(18)19-3/h4,6-7,10,13H,5,8-9,16H2,1-3H3
InChIKeyXFZLLVILZLWALL-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.18
Rot. Bonds2

About methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate

methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate (PubChem CID 117019246) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate
PubChem CID117019246
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCCC(N)C2(C)C)c1
InChIInChI=1S/C15H22N2O2/c1-15(2)13(16)8-5-9-17(15)12-7-4-6-11(10-12)14(18)19-3/h4,6-7,10,13H,5,8-9,16H2,1-3H3
InChIKeyXFZLLVILZLWALL-UHFFFAOYSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate
CID 117019247
methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate
CID 117017237
methyl 3-(4-hydroxy-2,2-dimethylpiperidin-1-yl)benzoate
CID 117019990
methyl 3-(5-amino-2,2-dimethylpiperidin-1-yl)benzoate
CID 117021047
methyl 3-(3-amino-2-oxopyrrolidin-1-yl)benzoate
CID 142835055
methyl 3-(2,2,3-trimethylmorpholin-4-yl)benzoate
CID 178103497
methyl 3-(4-hydroxy-3,3-dimethylpiperidin-1-yl)benzoate
CID 117024249
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
CID 138479596
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
methyl 3-(2,3-diaminomorpholin-4-yl)benzoate
CID 174774066
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate (CID 117019246) is methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate is COC(=O)c1cccc(N2CCCC(N)C2(C)C)c1.
What is the InChIKey of methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate?
The InChIKey is XFZLLVILZLWALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)13(16)8-5-9-17(15)12-7-4-6-11(10-12)14(18)19-3/h4,6-7,10,13H,5,8-9,16H2,1-3H3.
What are the key properties of methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate?
methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate is sourced from PubChem (CID 117019246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).