methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate

C15H21N3O3 — CID 82776524

IUPACmethyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate
SMILESCNC(=O)C1CCCCN1c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C15H21N3O3/c1-17-14(19)12-5-3-4-8-18(12)13-9-10(15(20)21-2)6-7-11(13)16/h6-7,9,12H,3-5,8,16H2,1-2H3,(H,17,19)
InChIKeyYYORUCIYSIWEKM-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.16
Rot. Bonds3

About methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate

methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate (PubChem CID 82776524) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate
PubChem CID82776524
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate
SMILESCNC(=O)C1CCCCN1c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C15H21N3O3/c1-17-14(19)12-5-3-4-8-18(12)13-9-10(15(20)21-2)6-7-11(13)16/h6-7,9,12H,3-5,8,16H2,1-2H3,(H,17,19)
InChIKeyYYORUCIYSIWEKM-UHFFFAOYSA-N
XLogP1.16
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-carbamoylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 63356602
1-[2-amino-5-(methylcarbamoyl)phenyl]-N-methylpyrrolidine-2-carboxamide
CID 63357045
1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide
CID 106750593
1-(3-amino-4-pyridinyl)-N-methylpiperidine-2-carboxamide
CID 54985518
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 54985330
1-(4-amino-3-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 115499282
4-amino-3-[2-(hydroxymethyl)piperidin-1-yl]-N-methylbenzamide
CID 63357388
1-(2-amino-4-fluoro-5-methylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 103590158
1-(2-amino-3-sulfamoylphenyl)-N-methylpiperidine-2-carboxamide
CID 115992520
4-amino-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate (CID 82776524) is methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate is CNC(=O)C1CCCCN1c1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate?
The InChIKey is YYORUCIYSIWEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17-14(19)12-5-3-4-8-18(12)13-9-10(15(20)21-2)6-7-11(13)16/h6-7,9,12H,3-5,8,16H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate?
methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 82776524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).