1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate

C21H27FN2O4 — CID 123621777

IUPAC1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)C1CN(CCC#Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27FN2O4/c1-21(2,3)28-20(26)24-14-13-23(15-18(24)19(25)27-4)12-6-5-7-16-8-10-17(22)11-9-16/h8-11,18H,6,12-15H2,1-4H3
InChIKeyNZTIHPUPDAQGAD-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.66
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate (PubChem CID 123621777) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate
PubChem CID123621777
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)C1CN(CCC#Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27FN2O4/c1-21(2,3)28-20(26)24-14-13-23(15-18(24)19(25)27-4)12-6-5-7-16-8-10-17(22)11-9-16/h8-11,18H,6,12-15H2,1-4H3
InChIKeyNZTIHPUPDAQGAD-UHFFFAOYSA-N
XLogP2.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate
CID 174069546
1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenoxy)piperidine-1,2-dicarboxylate
CID 176761508
tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate
CID 14877966
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate
CID 166459287
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate
CID 70866197

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate (CID 123621777) is 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate is COC(=O)C1CN(CCC#Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate?
The InChIKey is NZTIHPUPDAQGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-21(2,3)28-20(26)24-14-13-23(15-18(24)19(25)27-4)12-6-5-7-16-8-10-17(22)11-9-16/h8-11,18H,6,12-15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate has a molecular weight of 390.46 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 123621777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).