tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate

C19H25FN2O2 — CID 144901133

IUPACtert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ccc(CCC#N)cc2)CC1
InChIInChI=1S/C19H25FN2O2/c1-18(2,3)24-17(23)22-13-10-19(20,11-14-22)16-8-6-15(7-9-16)5-4-12-21/h6-9H,4-5,10-11,13-14H2,1-3H3
InChIKeyQFZJQXARBKVSBX-UHFFFAOYSA-N
MW332.42 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 144901133) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
PubChem CID144901133
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Nametert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ccc(CCC#N)cc2)CC1
InChIInChI=1S/C19H25FN2O2/c1-18(2,3)24-17(23)22-13-10-19(20,11-14-22)16-8-6-15(7-9-16)5-4-12-21/h6-9H,4-5,10-11,13-14H2,1-3H3
InChIKeyQFZJQXARBKVSBX-UHFFFAOYSA-N
XLogP4.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 118294812
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
CID 129320067
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 122145688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate (CID 144901133) is tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2ccc(CCC#N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is QFZJQXARBKVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-18(2,3)24-17(23)22-13-10-19(20,11-14-22)16-8-6-15(7-9-16)5-4-12-21/h6-9H,4-5,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 144901133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).