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

C41H62F2N4O10 — CID 131737825

IUPAC4-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
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1cc(OCCCOC)ccc1F.CC[C@@H]1CNCCN1C(=O)OCc1cc(OCCCOC)ccc1F
InChIInChI=1S/C23H35FN2O6.C18H27FN2O4/c1-6-18-15-25(21(27)32-23(2,3)4)10-11-26(18)22(28)31-16-17-14-19(8-9-20(17)24)30-13-7-12-29-5;1-3-15-12-20-7-8-21(15)18(22)25-13-14-11-16(5-6-17(14)19)24-10-4-9-23-2/h8-9,14,18H,6-7,10-13,15-16H2,1-5H3;5-6,11,15,20H,3-4,7-10,12-13H2,1-2H3/t18-;15-/m11/s1
InChIKeyXEUZZTRCVXZFKN-GNPGSHRGSA-N
MW808.96 g/mol
LogP6.77
Rot. Bonds16

About 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

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 (PubChem CID 131737825) has the molecular formula C41H62F2N4O10 and a molecular weight of 808.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID131737825
Molecular FormulaC41H62F2N4O10
Molecular Weight808.96 g/mol
Exact Mass808.44
IUPAC Name4-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
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1cc(OCCCOC)ccc1F.CC[C@@H]1CNCCN1C(=O)OCc1cc(OCCCOC)ccc1F
InChIInChI=1S/C23H35FN2O6.C18H27FN2O4/c1-6-18-15-25(21(27)32-23(2,3)4)10-11-26(18)22(28)31-16-17-14-19(8-9-20(17)24)30-13-7-12-29-5;1-3-15-12-20-7-8-21(15)18(22)25-13-14-11-16(5-6-17(14)19)24-10-4-9-23-2/h8-9,14,18H,6-7,10-13,15-16H2,1-5H3;5-6,11,15,20H,3-4,7-10,12-13H2,1-2H3/t18-;15-/m11/s1
InChIKeyXEUZZTRCVXZFKN-GNPGSHRGSA-N
XLogP6.77
TPSA137.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.96
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate
CID 69144021
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141655
[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
(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69189225
(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22220005
[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143854
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1cc(OCCCOC)ccc1F.CC[C@@H]1CNCCN1C(=O)OCc1cc(OCCCOC)ccc1F.
What is the InChIKey of 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?
The InChIKey is XEUZZTRCVXZFKN-GNPGSHRGSA-N. The full InChI is InChI=1S/C23H35FN2O6.C18H27FN2O4/c1-6-18-15-25(21(27)32-23(2,3)4)10-11-26(18)22(28)31-16-17-14-19(8-9-20(17)24)30-13-7-12-29-5;1-3-15-12-20-7-8-21(15)18(22)25-13-14-11-16(5-6-17(14)19)24-10-4-9-23-2/h8-9,14,18H,6-7,10-13,15-16H2,1-5H3;5-6,11,15,20H,3-4,7-10,12-13H2,1-2H3/t18-;15-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 808.96 g/mol, XLogP of 6.77, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131737825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).