tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate

C24H29ClFNO3 — CID 118110654

IUPACtert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C24H29ClFNO3/c1-24(2,3)30-23(28)19-13-20(25)22(14-21(19)26)29-16-18-9-11-27(12-10-18)15-17-7-5-4-6-8-17/h4-8,13-14,18H,9-12,15-16H2,1-3H3
InChIKeyZPDZSBNULCNRFE-UHFFFAOYSA-N
MW433.95 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate

tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate (PubChem CID 118110654) has the molecular formula C24H29ClFNO3 and a molecular weight of 433.95 g/mol. Its IUPAC name is tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
PubChem CID118110654
Molecular FormulaC24H29ClFNO3
Molecular Weight433.95 g/mol
Exact Mass433.18
IUPAC Nametert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C24H29ClFNO3/c1-24(2,3)30-23(28)19-13-20(25)22(14-21(19)26)29-16-18-9-11-27(12-10-18)15-17-7-5-4-6-8-17/h4-8,13-14,18H,9-12,15-16H2,1-3H3
InChIKeyZPDZSBNULCNRFE-UHFFFAOYSA-N
XLogP5.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.95
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
CID 174800043
tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate
CID 122699924
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
CID 174800125
tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 118111056
benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
CID 118120376
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid
CID 171927685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate (CID 118110654) is tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCN(Cc3ccccc3)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate?
The InChIKey is ZPDZSBNULCNRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFNO3/c1-24(2,3)30-23(28)19-13-20(25)22(14-21(19)26)29-16-18-9-11-27(12-10-18)15-17-7-5-4-6-8-17/h4-8,13-14,18H,9-12,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate?
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate has a molecular weight of 433.95 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate is sourced from PubChem (CID 118110654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).