tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate

C21H30ClFN2O2 — CID 24959231

IUPACtert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(F)cc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H30ClFN2O2/c1-21(2,3)27-20(26)25-10-6-16(7-11-25)15-4-8-24(9-5-15)19-13-17(22)12-18(23)14-19/h12-16H,4-11H2,1-3H3
InChIKeyAJKYGOAQCCFDIM-UHFFFAOYSA-N
MW396.93 g/mol
LogP5.34
Rot. Bonds2

About tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 24959231) has the molecular formula C21H30ClFN2O2 and a molecular weight of 396.93 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID24959231
Molecular FormulaC21H30ClFN2O2
Molecular Weight396.93 g/mol
Exact Mass396.20
IUPAC Nametert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(F)cc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H30ClFN2O2/c1-21(2,3)27-20(26)25-10-6-16(7-11-25)15-4-8-24(9-5-15)19-13-17(22)12-18(23)14-19/h12-16H,4-11H2,1-3H3
InChIKeyAJKYGOAQCCFDIM-UHFFFAOYSA-N
XLogP5.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.93
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-[1-(2-fluoro-5-isocyanophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178977
tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178923
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate (CID 24959231) is tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(F)cc(Cl)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is AJKYGOAQCCFDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O2/c1-21(2,3)27-20(26)25-10-6-16(7-11-25)15-4-8-24(9-5-15)19-13-17(22)12-18(23)14-19/h12-16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 396.93 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24959231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).