tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate

C20H24ClFN2O3 — CID 162778384

IUPACtert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC=CC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C20H24ClFN2O3/c1-19(2,3)27-18(26)23-11-9-20(10-12-23)8-4-5-17(25)24(20)14-6-7-15(21)16(22)13-14/h4-7,13H,8-12H2,1-3H3
InChIKeyZVNNBPVEAYJTNT-UHFFFAOYSA-N
MW394.87 g/mol
LogP4.54
Rot. Bonds1

About tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate

tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate (PubChem CID 162778384) has the molecular formula C20H24ClFN2O3 and a molecular weight of 394.87 g/mol. Its IUPAC name is tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
PubChem CID162778384
Molecular FormulaC20H24ClFN2O3
Molecular Weight394.87 g/mol
Exact Mass394.15
IUPAC Nametert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC=CC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C20H24ClFN2O3/c1-19(2,3)27-18(26)23-11-9-20(10-12-23)8-4-5-17(25)24(20)14-6-7-15(21)16(22)13-14/h4-7,13H,8-12H2,1-3H3
InChIKeyZVNNBPVEAYJTNT-UHFFFAOYSA-N
XLogP4.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
4-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 134249561
4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid
CID 139342235
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl 4-methylidene-8-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 146542247
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate?
The IUPAC name of tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate (CID 162778384) is tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate?
The canonical SMILES for tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC=CC(=O)N2c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate?
The InChIKey is ZVNNBPVEAYJTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O3/c1-19(2,3)27-18(26)23-11-9-20(10-12-23)8-4-5-17(25)24(20)14-6-7-15(21)16(22)13-14/h4-7,13H,8-12H2,1-3H3.
What are the key properties of tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate?
tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate has a molecular weight of 394.87 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate is sourced from PubChem (CID 162778384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).