[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate

C19H24FNO5S — CID 75417731

IUPAC[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)C(OC(=O)C1CC1c1cccc(F)c1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H24FNO5S/c1-11(2)17(18(22)21-14-6-7-27(24,25)10-14)26-19(23)16-9-15(16)12-4-3-5-13(20)8-12/h3-5,8,11,14-17H,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyAREDJGAOBZFJHG-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.80
Rot. Bonds6

About [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate

[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 75417731) has the molecular formula C19H24FNO5S and a molecular weight of 397.47 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID75417731
Molecular FormulaC19H24FNO5S
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)C(OC(=O)C1CC1c1cccc(F)c1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H24FNO5S/c1-11(2)17(18(22)21-14-6-7-27(24,25)10-14)26-19(23)16-9-15(16)12-4-3-5-13(20)8-12/h3-5,8,11,14-17H,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyAREDJGAOBZFJHG-UHFFFAOYSA-N
XLogP1.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 16520857
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4389251
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2997904
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylbutanoate
CID 16274814
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate
CID 5139504
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 16354476
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524097
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 4031701
2-[[5-Cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
CID 142801128
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3424211
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 7126326
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764263

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate (CID 75417731) is [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate is CC(C)C(OC(=O)C1CC1c1cccc(F)c1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is AREDJGAOBZFJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO5S/c1-11(2)17(18(22)21-14-6-7-27(24,25)10-14)26-19(23)16-9-15(16)12-4-3-5-13(20)8-12/h3-5,8,11,14-17H,6-7,9-10H2,1-2H3,(H,21,22).
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate?
[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 75417731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).