ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate

C16H24N2O3 — CID 106588291

IUPACethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCCC(COC)C2)c(N)c1
InChIInChI=1S/C16H24N2O3/c1-3-21-16(19)13-6-7-15(14(17)9-13)18-8-4-5-12(10-18)11-20-2/h6-7,9,12H,3-5,8,10-11,17H2,1-2H3
InChIKeyFSOYSOBOZXRAKG-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.31
Rot. Bonds5

About ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate

ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate (PubChem CID 106588291) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate
PubChem CID106588291
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCCC(COC)C2)c(N)c1
InChIInChI=1S/C16H24N2O3/c1-3-21-16(19)13-6-7-15(14(17)9-13)18-8-4-5-12(10-18)11-20-2/h6-7,9,12H,3-5,8,10-11,17H2,1-2H3
InChIKeyFSOYSOBOZXRAKG-UHFFFAOYSA-N
XLogP2.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.31
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

ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82999420
4-amino-N-ethyl-3-[3-(methoxymethyl)piperidin-1-yl]benzamide
CID 106585831
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
[4-[3-(methoxymethyl)piperidin-1-yl]-3-methylphenyl]methanamine
CID 106587897
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
5-[3-(methoxymethyl)piperidin-1-yl]-2-methylaniline
CID 106585865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate?
The IUPAC name of ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate (CID 106588291) is ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCCC(COC)C2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate?
The InChIKey is FSOYSOBOZXRAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-21-16(19)13-6-7-15(14(17)9-13)18-8-4-5-12(10-18)11-20-2/h6-7,9,12H,3-5,8,10-11,17H2,1-2H3.
What are the key properties of ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate?
ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 106588291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).