(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate

C18H27FN2O3 — CID 69141844

IUPAC(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCCCCOc1ccc(F)c(COC(=O)N2CCNC[C@H]2CC)c1
InChIInChI=1S/C18H27FN2O3/c1-3-5-10-23-16-6-7-17(19)14(11-16)13-24-18(22)21-9-8-20-12-15(21)4-2/h6-7,11,15,20H,3-5,8-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyFODKKVSSXVWKOY-OAHLLOKOSA-N
MW338.42 g/mol
LogP3.33
Rot. Bonds7

About (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate

(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate (PubChem CID 69141844) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
PubChem CID69141844
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCCCCOc1ccc(F)c(COC(=O)N2CCNC[C@H]2CC)c1
InChIInChI=1S/C18H27FN2O3/c1-3-5-10-23-16-6-7-17(19)14(11-16)13-24-18(22)21-9-8-20-12-15(21)4-2/h6-7,11,15,20H,3-5,8-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyFODKKVSSXVWKOY-OAHLLOKOSA-N
XLogP3.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-5-(3-phenoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142341
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141655
[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143976
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
(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22220005
(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69189225
[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143959
(2,6-difluoro-3-methoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69144074
[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69142974
[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-ethoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22219866

Frequently Asked Questions

What is the IUPAC name of (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate (CID 69141844) is (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate is CCCCOc1ccc(F)c(COC(=O)N2CCNC[C@H]2CC)c1.
What is the InChIKey of (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The InChIKey is FODKKVSSXVWKOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-3-5-10-23-16-6-7-17(19)14(11-16)13-24-18(22)21-9-8-20-12-15(21)4-2/h6-7,11,15,20H,3-5,8-10,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 69141844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).