tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate

C18H23FN2O4 — CID 121409483

IUPACtert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
SMILESCOc1cc(F)c(C#N)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H23FN2O4/c1-18(2,3)25-17(22)21-7-5-12(6-8-21)24-16-10-13(23-4)9-15(19)14(16)11-20/h9-10,12H,5-8H2,1-4H3
InChIKeyYDLHRZFUQPLSDY-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate

tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate (PubChem CID 121409483) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
PubChem CID121409483
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Nametert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
SMILESCOc1cc(F)c(C#N)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H23FN2O4/c1-18(2,3)25-17(22)21-7-5-12(6-8-21)24-16-10-13(23-4)9-15(19)14(16)11-20/h9-10,12H,5-8H2,1-4H3
InChIKeyYDLHRZFUQPLSDY-UHFFFAOYSA-N
XLogP3.48
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
5-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 70270977
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate (CID 121409483) is tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate is COc1cc(F)c(C#N)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate?
The InChIKey is YDLHRZFUQPLSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-18(2,3)25-17(22)21-7-5-12(6-8-21)24-16-10-13(23-4)9-15(19)14(16)11-20/h9-10,12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate?
tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 121409483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).