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

C14H20N2O3 — CID 61311117

IUPACmethyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CO)CC2)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)11-2-3-13(12(15)8-11)16-6-4-10(9-17)5-7-16/h2-3,8,10,17H,4-7,9,15H2,1H3
InChIKeyCMWQXMZMCJDVQY-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.26
Rot. Bonds3

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

methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate (PubChem CID 61311117) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
PubChem CID61311117
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CO)CC2)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)11-2-3-13(12(15)8-11)16-6-4-10(9-17)5-7-16/h2-3,8,10,17H,4-7,9,15H2,1H3
InChIKeyCMWQXMZMCJDVQY-UHFFFAOYSA-N
XLogP1.26
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.26
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

3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]-N,N-dimethylbenzamide
CID 82990194
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82999420
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate (CID 61311117) is methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(CO)CC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate?
The InChIKey is CMWQXMZMCJDVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-14(18)11-2-3-13(12(15)8-11)16-6-4-10(9-17)5-7-16/h2-3,8,10,17H,4-7,9,15H2,1H3.
What are the key properties of methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate?
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 61311117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).