tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate

C20H25FN2O4 — CID 118294812

IUPACtert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
SMILESCOc1cc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)CC#N
InChIInChI=1S/C20H25FN2O4/c1-19(2,3)27-18(25)23-11-8-20(21,9-12-23)14-5-6-15(16(24)7-10-22)17(13-14)26-4/h5-6,13H,7-9,11-12H2,1-4H3
InChIKeyIEPXQRNCWLDZQJ-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 118294812) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
PubChem CID118294812
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Nametert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
SMILESCOc1cc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)CC#N
InChIInChI=1S/C20H25FN2O4/c1-19(2,3)27-18(25)23-11-8-20(21,9-12-23)14-5-6-15(16(24)7-10-22)17(13-14)26-4/h5-6,13H,7-9,11-12H2,1-4H3
InChIKeyIEPXQRNCWLDZQJ-UHFFFAOYSA-N
XLogP3.99
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 166152923
tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate
CID 123778325
tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
CID 118294893
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl 4-[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 118294597
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 122145688
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
CID 129320067
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-3-methoxyphenyl]-4-hydroxypiperidine-1-carboxylate
CID 118294788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate (CID 118294812) is tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate is COc1cc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)CC#N.
What is the InChIKey of tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is IEPXQRNCWLDZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-19(2,3)27-18(25)23-11-8-20(21,9-12-23)14-5-6-15(16(24)7-10-22)17(13-14)26-4/h5-6,13H,7-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118294812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).