tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate

C26H35FN2O4 — CID 140599223

IUPACtert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)Oc1ccc(OCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2F)cc1
InChIInChI=1S/C26H35FN2O4/c1-19(2)32-23-10-8-22(9-11-23)31-18-21-7-6-20(16-24(21)27)17-28-12-14-29(15-13-28)25(30)33-26(3,4)5/h6-11,16,19H,12-15,17-18H2,1-5H3
InChIKeyFMZRROARRABSHM-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.24
Rot. Bonds7

About tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 140599223) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID140599223
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Nametert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)Oc1ccc(OCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2F)cc1
InChIInChI=1S/C26H35FN2O4/c1-19(2)32-23-10-8-22(9-11-23)31-18-21-7-6-20(16-24(21)27)17-28-12-14-29(15-13-28)25(30)33-26(3,4)5/h6-11,16,19H,12-15,17-18H2,1-5H3
InChIKeyFMZRROARRABSHM-UHFFFAOYSA-N
XLogP5.24
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 123431463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate (CID 140599223) is tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)Oc1ccc(OCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2F)cc1.
What is the InChIKey of tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FMZRROARRABSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-19(2)32-23-10-8-22(9-11-23)31-18-21-7-6-20(16-24(21)27)17-28-12-14-29(15-13-28)25(30)33-26(3,4)5/h6-11,16,19H,12-15,17-18H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 458.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 140599223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).