methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate

C15H22N2O3 — CID 102964150

IUPACmethyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)C(OC)C2)c(N)c1
InChIInChI=1S/C15H22N2O3/c1-10-6-7-17(9-14(10)19-2)13-5-4-11(8-12(13)16)15(18)20-3/h4-5,8,10,14H,6-7,9,16H2,1-3H3
InChIKeyABUUNSWGYKZESC-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.92
Rot. Bonds3

About methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate

methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate (PubChem CID 102964150) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
PubChem CID102964150
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)C(OC)C2)c(N)c1
InChIInChI=1S/C15H22N2O3/c1-10-6-7-17(9-14(10)19-2)13-5-4-11(8-12(13)16)15(18)20-3/h4-5,8,10,14H,6-7,9,16H2,1-3H3
InChIKeyABUUNSWGYKZESC-UHFFFAOYSA-N
XLogP1.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
CID 102955590
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 102965809
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide
CID 103530522
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
CID 66598906

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate (CID 102964150) is methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate is COC(=O)c1ccc(N2CCC(C)C(OC)C2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate?
The InChIKey is ABUUNSWGYKZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-6-7-17(9-14(10)19-2)13-5-4-11(8-12(13)16)15(18)20-3/h4-5,8,10,14H,6-7,9,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate?
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 102964150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).