tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate

C20H24BrFN2O3 — CID 68750489

IUPACtert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(Br)co2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H24BrFN2O3/c1-20(2,3)27-19(25)24-9-8-23(11-17-10-15(21)13-26-17)12-18(24)14-4-6-16(22)7-5-14/h4-7,10,13,18H,8-9,11-12H2,1-3H3
InChIKeyYHQVZBZQUVWIKH-UHFFFAOYSA-N
MW439.33 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate (PubChem CID 68750489) has the molecular formula C20H24BrFN2O3 and a molecular weight of 439.33 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate
PubChem CID68750489
Molecular FormulaC20H24BrFN2O3
Molecular Weight439.33 g/mol
Exact Mass438.10
IUPAC Nametert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(Br)co2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H24BrFN2O3/c1-20(2,3)27-19(25)24-9-8-23(11-17-10-15(21)13-26-17)12-18(24)14-4-6-16(22)7-5-14/h4-7,10,13,18H,8-9,11-12H2,1-3H3
InChIKeyYHQVZBZQUVWIKH-UHFFFAOYSA-N
XLogP4.98
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 166158744
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 175626264
tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate
CID 165457136
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate
CID 132778973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate (CID 68750489) is tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(Br)co2)CC1c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is YHQVZBZQUVWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN2O3/c1-20(2,3)27-19(25)24-9-8-23(11-17-10-15(21)13-26-17)12-18(24)14-4-6-16(22)7-5-14/h4-7,10,13,18H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 439.33 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 68750489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).