benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate

C21H25FN2O4 — CID 91254169

IUPACbenzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(F)cc1OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C21H25FN2O4/c1-26-19-8-7-17(22)13-20(19)27-12-9-18-14-24(11-10-23-18)21(25)28-15-16-5-3-2-4-6-16/h2-8,13,18,23H,9-12,14-15H2,1H3/t18-/m1/s1
InChIKeyBUHYOMMXPOBORS-GOSISDBHSA-N
MW388.44 g/mol
LogP3.21
Rot. Bonds7

About benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate (PubChem CID 91254169) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
PubChem CID91254169
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namebenzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(F)cc1OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C21H25FN2O4/c1-26-19-8-7-17(22)13-20(19)27-12-9-18-14-24(11-10-23-18)21(25)28-15-16-5-3-2-4-6-16/h2-8,13,18,23H,9-12,14-15H2,1H3/t18-/m1/s1
InChIKeyBUHYOMMXPOBORS-GOSISDBHSA-N
XLogP3.21
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R)-3-[2-(3-fluoro-4-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 91409974
benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 90712057
benzyl (3R)-3-[2-[(6-methoxycarbonyl-3-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 91394380
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
(3R)-3-[2-(2,3-dimethoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985329
benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
CID 140537866
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate
CID 91313946
benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91537627
benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate
CID 177261956
(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68990033

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate (CID 91254169) is benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate is COc1ccc(F)cc1OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1.
What is the InChIKey of benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate?
The InChIKey is BUHYOMMXPOBORS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-26-19-8-7-17(22)13-20(19)27-12-9-18-14-24(11-10-23-18)21(25)28-15-16-5-3-2-4-6-16/h2-8,13,18,23H,9-12,14-15H2,1H3/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91254169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).