methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate

C14H20N2O3 — CID 61311881

IUPACmethyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCCC(CO)C1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)12-7-11(15)4-5-13(12)16-6-2-3-10(8-16)9-17/h4-5,7,10,17H,2-3,6,8-9,15H2,1H3
InChIKeyDUTRYYZDKJYUAV-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.26
Rot. Bonds3

About methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate

methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate (PubChem CID 61311881) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
PubChem CID61311881
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCCC(CO)C1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)12-7-11(15)4-5-13(12)16-6-2-3-10(8-16)9-17/h4-5,7,10,17H,2-3,6,8-9,15H2,1H3
InChIKeyDUTRYYZDKJYUAV-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
CID 63604074
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 62479452
methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate
CID 159469917
[1-(2-amino-4-fluorophenyl)piperidin-3-yl]methanol
CID 43590227
methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835282
[1-(2-aminophenyl)piperidin-3-yl]methanol
CID 43590222
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate
CID 60979698
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate
CID 112624056
ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate
CID 106588291

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate (CID 61311881) is methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate is COC(=O)c1cc(N)ccc1N1CCCC(CO)C1.
What is the InChIKey of methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate?
The InChIKey is DUTRYYZDKJYUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-14(18)12-7-11(15)4-5-13(12)16-6-2-3-10(8-16)9-17/h4-5,7,10,17H,2-3,6,8-9,15H2,1H3.
What are the key properties of methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate?
methyl 5-amino-2-[3-(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 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 61311881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).