tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate

C25H29ClFNO4 — CID 166114330

IUPACtert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C25H29ClFNO4/c1-24(2,3)32-23(29)28-12-10-16(11-13-28)14-17-6-5-7-21-22(17)31-25(4,30-21)19-9-8-18(26)15-20(19)27/h5-9,15-16H,10-14H2,1-4H3
InChIKeyBHSCULUANZUPPG-UHFFFAOYSA-N
MW461.96 g/mol
LogP6.31
Rot. Bonds3

About tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 166114330) has the molecular formula C25H29ClFNO4 and a molecular weight of 461.96 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate
PubChem CID166114330
Molecular FormulaC25H29ClFNO4
Molecular Weight461.96 g/mol
Exact Mass461.18
IUPAC Nametert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C25H29ClFNO4/c1-24(2,3)32-23(29)28-12-10-16(11-13-28)14-17-6-5-7-21-22(17)31-25(4,30-21)19-9-8-18(26)15-20(19)27/h5-9,15-16H,10-14H2,1-4H3
InChIKeyBHSCULUANZUPPG-UHFFFAOYSA-N
XLogP6.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate (CID 166114330) is tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is BHSCULUANZUPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO4/c1-24(2,3)32-23(29)28-12-10-16(11-13-28)14-17-6-5-7-21-22(17)31-25(4,30-21)19-9-8-18(26)15-20(19)27/h5-9,15-16H,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 461.96 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166114330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).