[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate

C19H27NO7S — CID 42970699

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C19H27NO7S/c1-4-5-9-26-16-7-6-14(11-17(16)25-3)19(22)27-12-18(21)20(2)15-8-10-28(23,24)13-15/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3
InChIKeyDAIJEYUBYGBJEZ-UHFFFAOYSA-N
MW413.49 g/mol
LogP1.68
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate (PubChem CID 42970699) has the molecular formula C19H27NO7S and a molecular weight of 413.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
PubChem CID42970699
Molecular FormulaC19H27NO7S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C19H27NO7S/c1-4-5-9-26-16-7-6-14(11-17(16)25-3)19(22)27-12-18(21)20(2)15-8-10-28(23,24)13-15/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3
InChIKeyDAIJEYUBYGBJEZ-UHFFFAOYSA-N
XLogP1.68
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902811
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902810
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 55326224
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501238
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 25337775

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate (CID 42970699) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The InChIKey is DAIJEYUBYGBJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7S/c1-4-5-9-26-16-7-6-14(11-17(16)25-3)19(22)27-12-18(21)20(2)15-8-10-28(23,24)13-15/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate has a molecular weight of 413.49 g/mol, XLogP of 1.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 42970699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).