tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate

C23H33FN4O4 — CID 26002248

IUPACtert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate
SMILESCCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C23H33FN4O4/c1-5-6-11-23(17-7-9-18(24)10-8-17)19(29)28(20(30)25-23)16-26-12-14-27(15-13-26)21(31)32-22(2,3)4/h7-10H,5-6,11-16H2,1-4H3,(H,25,30)/t23-/m1/s1
InChIKeyIUYNIPSWIUDBQH-HSZRJFAPSA-N
MW448.54 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 26002248) has the molecular formula C23H33FN4O4 and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate
PubChem CID26002248
Molecular FormulaC23H33FN4O4
Molecular Weight448.54 g/mol
Exact Mass448.25
IUPAC Nametert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate
SMILESCCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C23H33FN4O4/c1-5-6-11-23(17-7-9-18(24)10-8-17)19(29)28(20(30)25-23)16-26-12-14-27(15-13-26)21(31)32-22(2,3)4/h7-10H,5-6,11-16H2,1-4H3,(H,25,30)/t23-/m1/s1
InChIKeyIUYNIPSWIUDBQH-HSZRJFAPSA-N
XLogP3.27
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate (CID 26002248) is tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate is CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is IUYNIPSWIUDBQH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H33FN4O4/c1-5-6-11-23(17-7-9-18(24)10-8-17)19(29)28(20(30)25-23)16-26-12-14-27(15-13-26)21(31)32-22(2,3)4/h7-10H,5-6,11-16H2,1-4H3,(H,25,30)/t23-/m1/s1.
What are the key properties of tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 26002248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).