ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate

C16H22FNO3 — CID 79369064

IUPACethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)C1(O)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22FNO3/c1-2-21-15(19)14(17)16(20)9-6-10-18(12-16)11-13-7-4-3-5-8-13/h3-5,7-8,14,20H,2,6,9-12H2,1H3
InChIKeyIJAXKEAOLUPCMX-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.91
Rot. Bonds5

About ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate

ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate (PubChem CID 79369064) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate
PubChem CID79369064
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nameethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)C1(O)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22FNO3/c1-2-21-15(19)14(17)16(20)9-6-10-18(12-16)11-13-7-4-3-5-8-13/h3-5,7-8,14,20H,2,6,9-12H2,1H3
InChIKeyIJAXKEAOLUPCMX-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate
CID 79366817
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate
CID 79366738
1-benzyl-3-(difluoromethyl)pyrrolidin-3-ol
CID 80605715
ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate
CID 130407925
ethyl 2-fluoro-2-(1-hydroxycyclobutyl)acetate
CID 79366198
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 5-benzyl-5-azaspiro[2.5]octane-8-carboxylate
CID 135289880
3-amino-1-benzylpiperidine-3-carboxamide
CID 60795458
(4R,5S)-7-benzyl-7-azaspiro[4.5]decane-4-carboxylic acid
CID 15517982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate (CID 79369064) is ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate is CCOC(=O)C(F)C1(O)CCCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate?
The InChIKey is IJAXKEAOLUPCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-2-21-15(19)14(17)16(20)9-6-10-18(12-16)11-13-7-4-3-5-8-13/h3-5,7-8,14,20H,2,6,9-12H2,1H3.
What are the key properties of ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate?
ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate has a molecular weight of 295.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate is sourced from PubChem (CID 79369064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).