4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate

C22H30ClFN2O5 — CID 69141168

IUPAC4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate
SMILESC=CCOc1cc(F)c(COC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(Cl)c1
InChIInChI=1S/C22H30ClFN2O5/c1-6-10-29-16-11-18(23)17(19(24)12-16)14-30-21(28)26-9-8-25(13-15(26)7-2)20(27)31-22(3,4)5/h6,11-12,15H,1,7-10,13-14H2,2-5H3/t15-/m1/s1
InChIKeyULFJSCWXBNQBLV-OAHLLOKOSA-N
MW456.94 g/mol
LogP5.01
Rot. Bonds6

About 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate (PubChem CID 69141168) has the molecular formula C22H30ClFN2O5 and a molecular weight of 456.94 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate
PubChem CID69141168
Molecular FormulaC22H30ClFN2O5
Molecular Weight456.94 g/mol
Exact Mass456.18
IUPAC Name4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate
SMILESC=CCOc1cc(F)c(COC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(Cl)c1
InChIInChI=1S/C22H30ClFN2O5/c1-6-10-29-16-11-18(23)17(19(24)12-16)14-30-21(28)26-9-8-25(13-15(26)7-2)20(27)31-22(3,4)5/h6,11-12,15H,1,7-10,13-14H2,2-5H3/t15-/m1/s1
InChIKeyULFJSCWXBNQBLV-OAHLLOKOSA-N
XLogP5.01
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate (CID 69141168) is 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate is C=CCOc1cc(F)c(COC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(Cl)c1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The InChIKey is ULFJSCWXBNQBLV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30ClFN2O5/c1-6-10-29-16-11-18(23)17(19(24)12-16)14-30-21(28)26-9-8-25(13-15(26)7-2)20(27)31-22(3,4)5/h6,11-12,15H,1,7-10,13-14H2,2-5H3/t15-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate has a molecular weight of 456.94 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 69141168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).