1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate

C23H34ClFN2O5 — CID 69141033

IUPAC1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate
SMILESCCCCOc1cc(F)c(COC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(Cl)c1
InChIInChI=1S/C23H34ClFN2O5/c1-6-8-11-30-17-12-19(24)18(20(25)13-17)15-31-22(29)27-10-9-26(14-16(27)7-2)21(28)32-23(3,4)5/h12-13,16H,6-11,14-15H2,1-5H3/t16-/m1/s1
InChIKeyHGEUYJOMOLDIDH-MRXNPFEDSA-N
MW472.99 g/mol
LogP5.63
Rot. Bonds7

About 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate

1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate (PubChem CID 69141033) has the molecular formula C23H34ClFN2O5 and a molecular weight of 472.99 g/mol. Its IUPAC name is 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate
PubChem CID69141033
Molecular FormulaC23H34ClFN2O5
Molecular Weight472.99 g/mol
Exact Mass472.21
IUPAC Name1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate
SMILESCCCCOc1cc(F)c(COC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(Cl)c1
InChIInChI=1S/C23H34ClFN2O5/c1-6-8-11-30-17-12-19(24)18(20(25)13-17)15-31-22(29)27-10-9-26(14-16(27)7-2)21(28)32-23(3,4)5/h12-13,16H,6-11,14-15H2,1-5H3/t16-/m1/s1
InChIKeyHGEUYJOMOLDIDH-MRXNPFEDSA-N
XLogP5.63
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate (CID 69141033) is 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate is CCCCOc1cc(F)c(COC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(Cl)c1.
What is the InChIKey of 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The InChIKey is HGEUYJOMOLDIDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H34ClFN2O5/c1-6-8-11-30-17-12-19(24)18(20(25)13-17)15-31-22(29)27-10-9-26(14-16(27)7-2)21(28)32-23(3,4)5/h12-13,16H,6-11,14-15H2,1-5H3/t16-/m1/s1.
What are the key properties of 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate?
1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate has a molecular weight of 472.99 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-butoxy-2-chloro-6-fluorophenyl)methyl] 4-O-tert-butyl (2R)-2-ethylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 69141033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).