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

C14H20N2O3 — CID 112577545

IUPACmethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCC(CO)CC1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)11-3-2-4-12(15)13(11)16-7-5-10(9-17)6-8-16/h2-4,10,17H,5-9,15H2,1H3
InChIKeyLXLLRFCDQQJKNB-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.26
Rot. Bonds3

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

methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate (PubChem CID 112577545) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
PubChem CID112577545
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCC(CO)CC1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)11-3-2-4-12(15)13(11)16-7-5-10(9-17)6-8-16/h2-4,10,17H,5-9,15H2,1H3
InChIKeyLXLLRFCDQQJKNB-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

ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 115933779
methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
CID 113418468
ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
CID 115934299
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate
CID 116636830
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-2-(2-methylmorpholin-4-yl)benzoate
CID 112577662
[1-(2,6-diethylphenyl)piperidin-4-yl]methanol
CID 117027938
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 171118446
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate
CID 115935418

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate (CID 112577545) is methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate is COC(=O)c1cccc(N)c1N1CCC(CO)CC1.
What is the InChIKey of methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate?
The InChIKey is LXLLRFCDQQJKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-14(18)11-3-2-4-12(15)13(11)16-7-5-10(9-17)6-8-16/h2-4,10,17H,5-9,15H2,1H3.
What are the key properties of methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate?
methyl 3-amino-2-[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-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 112577545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).