[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate

C18H25NO5S — CID 3594294

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO5S/c1-18(2,3)14-7-5-13(6-8-14)17(21)24-11-16(20)19(4)15-9-10-25(22,23)12-15/h5-8,15H,9-12H2,1-4H3
InChIKeyBOFYXKMYUYVOMT-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.79
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 3594294) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID3594294
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO5S/c1-18(2,3)14-7-5-13(6-8-14)17(21)24-11-16(20)19(4)15-9-10-25(22,23)12-15/h5-8,15H,9-12H2,1-4H3
InChIKeyBOFYXKMYUYVOMT-UHFFFAOYSA-N
XLogP1.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate (CID 3594294) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate is CN(C(=O)COC(=O)c1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is BOFYXKMYUYVOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-18(2,3)14-7-5-13(6-8-14)17(21)24-11-16(20)19(4)15-9-10-25(22,23)12-15/h5-8,15H,9-12H2,1-4H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 367.47 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 3594294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).