benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate

C22H25FN2O5 — CID 90712057

IUPACbenzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)ccc1F
InChIInChI=1S/C22H25FN2O5/c1-28-21(26)19-13-18(7-8-20(19)23)29-12-9-17-14-25(11-10-24-17)22(27)30-15-16-5-3-2-4-6-16/h2-8,13,17,24H,9-12,14-15H2,1H3/t17-/m1/s1
InChIKeyDZAJQJHCPSNXCR-QGZVFWFLSA-N
MW416.45 g/mol
LogP2.99
Rot. Bonds7

About benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate (PubChem CID 90712057) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
PubChem CID90712057
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Namebenzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)ccc1F
InChIInChI=1S/C22H25FN2O5/c1-28-21(26)19-13-18(7-8-20(19)23)29-12-9-17-14-25(11-10-24-17)22(27)30-15-16-5-3-2-4-6-16/h2-8,13,17,24H,9-12,14-15H2,1H3/t17-/m1/s1
InChIKeyDZAJQJHCPSNXCR-QGZVFWFLSA-N
XLogP2.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3R)-3-[2-(3-fluoro-4-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 91409974
benzyl (3R)-3-[2-[(6-methoxycarbonyl-3-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 91394380
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169
benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
CID 140537866
benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate
CID 91313946
benzyl (3R)-3-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)phenoxy]ethyl]piperazine-1-carboxylate
CID 91265837
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
[2-(methylamino)-2-oxoethyl] 3-[2-(4-chlorophenoxy)ethyl]piperazine-1-carboxylate
CID 141121561
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate
CID 177261956
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate (CID 90712057) is benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate is COC(=O)c1cc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)ccc1F.
What is the InChIKey of benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate?
The InChIKey is DZAJQJHCPSNXCR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-28-21(26)19-13-18(7-8-20(19)23)29-12-9-17-14-25(11-10-24-17)22(27)30-15-16-5-3-2-4-6-16/h2-8,13,17,24H,9-12,14-15H2,1H3/t17-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 90712057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).