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

C17H23ClFNO2 — CID 167313825

IUPACtert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(F)c2Cl)CC1
InChIInChI=1S/C17H23ClFNO2/c1-17(2,3)22-16(21)20-9-7-12(8-10-20)11-13-5-4-6-14(19)15(13)18/h4-6,12H,7-11H2,1-3H3
InChIKeyCMKIBJOJJCHUSW-UHFFFAOYSA-N
MW327.83 g/mol
LogP4.67
Rot. Bonds2

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

tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 167313825) has the molecular formula C17H23ClFNO2 and a molecular weight of 327.83 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID167313825
Molecular FormulaC17H23ClFNO2
Molecular Weight327.83 g/mol
Exact Mass327.14
IUPAC Nametert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(F)c2Cl)CC1
InChIInChI=1S/C17H23ClFNO2/c1-17(2,3)22-16(21)20-9-7-12(8-10-20)11-13-5-4-6-14(19)15(13)18/h4-6,12H,7-11H2,1-3H3
InChIKeyCMKIBJOJJCHUSW-UHFFFAOYSA-N
XLogP4.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
CID 75526735
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate
CID 140979929
tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate
CID 69349923
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 4-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111266852
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate (CID 167313825) is tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(F)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is CMKIBJOJJCHUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO2/c1-17(2,3)22-16(21)20-9-7-12(8-10-20)11-13-5-4-6-14(19)15(13)18/h4-6,12H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 327.83 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167313825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).