4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate

C21H31FN2O4 — CID 69142570

IUPAC4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate
SMILESCCc1ccc(COC(=O)N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)c1
InChIInChI=1S/C21H31FN2O4/c1-7-16-8-9-17(18(22)10-16)13-27-20(26)24-14(2)11-23(12-15(24)3)19(25)28-21(4,5)6/h8-10,14-15H,7,11-13H2,1-6H3/t14-,15+
InChIKeyMRJKLGCFFYYAQC-GASCZTMLSA-N
MW394.49 g/mol
LogP4.35
Rot. Bonds3

About 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate (PubChem CID 69142570) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate
PubChem CID69142570
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate
SMILESCCc1ccc(COC(=O)N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)c1
InChIInChI=1S/C21H31FN2O4/c1-7-16-8-9-17(18(22)10-16)13-27-20(26)24-14(2)11-23(12-15(24)3)19(25)28-21(4,5)6/h8-10,14-15H,7,11-13H2,1-6H3/t14-,15+
InChIKeyMRJKLGCFFYYAQC-GASCZTMLSA-N
XLogP4.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] 2,6-dimethylpiperazine-1,4-dicarboxylate
CID 69142572
tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190325
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate
CID 154729938
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 67037362
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl (3R,5S)-3,5-dimethyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169045086
tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 145269382
tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate
CID 111911196
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate (CID 69142570) is 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate is CCc1ccc(COC(=O)N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)c1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate?
The InChIKey is MRJKLGCFFYYAQC-GASCZTMLSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-7-16-8-9-17(18(22)10-16)13-27-20(26)24-14(2)11-23(12-15(24)3)19(25)28-21(4,5)6/h8-10,14-15H,7,11-13H2,1-6H3/t14-,15+.
What are the key properties of 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate has a molecular weight of 394.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 69142570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).