ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate

C14H19FN2O3 — CID 107692096

IUPACethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1ccc(O)c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-2-20-14(19)12-8-16-5-6-17(12)9-10-3-4-13(18)11(15)7-10/h3-4,7,12,16,18H,2,5-6,8-9H2,1H3
InChIKeyOKCKRHGUDJHBKH-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.87
Rot. Bonds4

About ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate

ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate (PubChem CID 107692096) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
PubChem CID107692096
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Nameethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1ccc(O)c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-2-20-14(19)12-8-16-5-6-17(12)9-10-3-4-13(18)11(15)7-10/h3-4,7,12,16,18H,2,5-6,8-9H2,1H3
InChIKeyOKCKRHGUDJHBKH-UHFFFAOYSA-N
XLogP0.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 104869656
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095
ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
CID 102841745
ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 116519819
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
ethyl (2R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 40633764
ethyl (2R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 792510
ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate
CID 80702284
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate (CID 107692096) is ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1Cc1ccc(O)c(F)c1.
What is the InChIKey of ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate?
The InChIKey is OKCKRHGUDJHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-2-20-14(19)12-8-16-5-6-17(12)9-10-3-4-13(18)11(15)7-10/h3-4,7,12,16,18H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate?
ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 107692096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).