tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate

C24H29FN2O4 — CID 69059335

IUPACtert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(F)cc2OCc2ccccc2)CC1
InChIInChI=1S/C24H29FN2O4/c1-24(2,3)31-23(29)27-13-11-26(12-14-27)16-21(28)20-10-9-19(25)15-22(20)30-17-18-7-5-4-6-8-18/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyAEEYIMJCIHZVED-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 69059335) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID69059335
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(F)cc2OCc2ccccc2)CC1
InChIInChI=1S/C24H29FN2O4/c1-24(2,3)31-23(29)27-13-11-26(12-14-27)16-21(28)20-10-9-19(25)15-22(20)30-17-18-7-5-4-6-8-18/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyAEEYIMJCIHZVED-UHFFFAOYSA-N
XLogP4.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504
6-[methyl-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]amino]-7-phenylmethoxyquinoline-4-carboxylic acid
CID 178032796
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 70956156
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate (CID 69059335) is tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(F)cc2OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is AEEYIMJCIHZVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-24(2,3)31-23(29)27-13-11-26(12-14-27)16-21(28)20-10-9-19(25)15-22(20)30-17-18-7-5-4-6-8-18/h4-10,15H,11-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 69059335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).