tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate

C19H22ClFN2O4 — CID 91424142

IUPACtert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)OC#N)(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(25)23-8-6-19(7-9-23,11-16(24)26-12-22)13-4-5-15(21)14(20)10-13/h4-5,10H,6-9,11H2,1-3H3
InChIKeySHPKYIHMNNBGTG-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate

tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 91424142) has the molecular formula C19H22ClFN2O4 and a molecular weight of 396.85 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
PubChem CID91424142
Molecular FormulaC19H22ClFN2O4
Molecular Weight396.85 g/mol
Exact Mass396.13
IUPAC Nametert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)OC#N)(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(25)23-8-6-19(7-9-23,11-16(24)26-12-22)13-4-5-15(21)14(20)10-13/h4-5,10H,6-9,11H2,1-3H3
InChIKeySHPKYIHMNNBGTG-UHFFFAOYSA-N
XLogP4.16
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one
CID 160917447
tert-butyl 4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 170961392
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate (CID 91424142) is tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)OC#N)(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is SHPKYIHMNNBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(25)23-8-6-19(7-9-23,11-16(24)26-12-22)13-4-5-15(21)14(20)10-13/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 396.85 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91424142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).