methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate

C15H22N2O2 — CID 117024402

IUPACmethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCC(N)C(C)(C)C1
InChIInChI=1S/C15H22N2O2/c1-15(2)10-17(9-8-13(15)16)12-7-5-4-6-11(12)14(18)19-3/h4-7,13H,8-10,16H2,1-3H3
InChIKeyAXKGBIUHMSFETO-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.04
Rot. Bonds2

About methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate (PubChem CID 117024402) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate
PubChem CID117024402
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCC(N)C(C)(C)C1
InChIInChI=1S/C15H22N2O2/c1-15(2)10-17(9-8-13(15)16)12-7-5-4-6-11(12)14(18)19-3/h4-7,13H,8-10,16H2,1-3H3
InChIKeyAXKGBIUHMSFETO-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013235
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
methyl 5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylate
CID 120781800
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 120779215
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate (CID 117024402) is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate is COC(=O)c1ccccc1N1CCC(N)C(C)(C)C1.
What is the InChIKey of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate?
The InChIKey is AXKGBIUHMSFETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)10-17(9-8-13(15)16)12-7-5-4-6-11(12)14(18)19-3/h4-7,13H,8-10,16H2,1-3H3.
What are the key properties of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate?
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate is sourced from PubChem (CID 117024402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).