[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

C15H18FNO6S — CID 8667196

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C15H18FNO6S/c1-22-13-3-2-10(6-12(13)16)7-15(19)23-8-14(18)17-11-4-5-24(20,21)9-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyUGWHQLARNOLDDV-NSHDSACASA-N
MW359.38 g/mol
LogP0.22
Rot. Bonds6

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667196) has the molecular formula C15H18FNO6S and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667196
Molecular FormulaC15H18FNO6S
Molecular Weight359.38 g/mol
Exact Mass359.08
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C15H18FNO6S/c1-22-13-3-2-10(6-12(13)16)7-15(19)23-8-14(18)17-11-4-5-24(20,21)9-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyUGWHQLARNOLDDV-NSHDSACASA-N
XLogP0.22
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 3992284
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667447
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609621
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871037
N-(4-aminocyclohexyl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 119474491
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 105085993
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907801
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901965

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667196) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is UGWHQLARNOLDDV-NSHDSACASA-N. The full InChI is InChI=1S/C15H18FNO6S/c1-22-13-3-2-10(6-12(13)16)7-15(19)23-8-14(18)17-11-4-5-24(20,21)9-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 359.38 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).