(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride

C17H25ClF2N2O3 — CID 69189225

IUPAC(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCCCOc1ccc(F)c(COC(=O)N2CCNC[C@H]2CC)c1F.Cl
InChIInChI=1S/C17H24F2N2O3.ClH/c1-3-9-23-15-6-5-14(18)13(16(15)19)11-24-17(22)21-8-7-20-10-12(21)4-2;/h5-6,12,20H,3-4,7-11H2,1-2H3;1H/t12-;/m1./s1
InChIKeyIFAQUBLWUWGKNE-UTONKHPSSA-N
MW378.85 g/mol
LogP3.50
Rot. Bonds6

About (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride

(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 69189225) has the molecular formula C17H25ClF2N2O3 and a molecular weight of 378.85 g/mol. Its IUPAC name is (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
PubChem CID69189225
Molecular FormulaC17H25ClF2N2O3
Molecular Weight378.85 g/mol
Exact Mass378.15
IUPAC Name(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCCCOc1ccc(F)c(COC(=O)N2CCNC[C@H]2CC)c1F.Cl
InChIInChI=1S/C17H24F2N2O3.ClH/c1-3-9-23-15-6-5-14(18)13(16(15)19)11-24-17(22)21-8-7-20-10-12(21)4-2;/h5-6,12,20H,3-4,7-11H2,1-2H3;1H/t12-;/m1./s1
InChIKeyIFAQUBLWUWGKNE-UTONKHPSSA-N
XLogP3.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143959
[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69142974
(2,6-difluoro-3-methoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69144074
[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143854
[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142808
(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141844
[2-fluoro-5-(3-phenoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142341
[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143976
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141655
(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 174469807
4-O-tert-butyl 1-O-[[2-fluoro-5-(3-methoxypropoxy)phenyl]methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate;[2-fluoro-5-(3-methoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 131737825
(2,6-difluoro-3-propoxyphenyl)methanol
CID 163198202

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride (CID 69189225) is (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride is CCCOc1ccc(F)c(COC(=O)N2CCNC[C@H]2CC)c1F.Cl.
What is the InChIKey of (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is IFAQUBLWUWGKNE-UTONKHPSSA-N. The full InChI is InChI=1S/C17H24F2N2O3.ClH/c1-3-9-23-15-6-5-14(18)13(16(15)19)11-24-17(22)21-8-7-20-10-12(21)4-2;/h5-6,12,20H,3-4,7-11H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 378.85 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69189225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).