[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

C18H28N2O6S — CID 55379074

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1c(C)noc1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N2O6S/c1-5-6-8-20(14-7-9-27(23,24)11-14)15(21)10-25-18(22)16-13(4)19-26-17(16)12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyDGCIXWJBLRBZNI-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.08
Rot. Bonds8

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 55379074) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID55379074
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1c(C)noc1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N2O6S/c1-5-6-8-20(14-7-9-27(23,24)11-14)15(21)10-25-18(22)16-13(4)19-26-17(16)12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyDGCIXWJBLRBZNI-UHFFFAOYSA-N
XLogP2.08
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55324995
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46518872
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507909
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324178
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55386162
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404773
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 43026800
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 55390910
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 78767919

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 55379074) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is CCCCN(C(=O)COC(=O)c1c(C)noc1C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is DGCIXWJBLRBZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-5-6-8-20(14-7-9-27(23,24)11-14)15(21)10-25-18(22)16-13(4)19-26-17(16)12(2)3/h12,14H,5-11H2,1-4H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 55379074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).