[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate

C11H17NO5S — CID 8759697

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO5S/c1-8(2)5-11(14)17-6-10(13)12-9-3-4-18(15,16)7-9/h5,9H,3-4,6-7H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyOULAEFRRMTZRMP-VIFPVBQESA-N
MW275.33 g/mol
LogP-0.20
Rot. Bonds4

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 8759697) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID8759697
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO5S/c1-8(2)5-11(14)17-6-10(13)12-9-3-4-18(15,16)7-9/h5,9H,3-4,6-7H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyOULAEFRRMTZRMP-VIFPVBQESA-N
XLogP-0.20
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
N-(1,1-dioxothiolan-3-yl)-2-ethoxyacetamide;molecular hydrogen;propane
CID 164909794
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4598622
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213301
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7927709
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate
CID 71849560

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate (CID 8759697) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is OULAEFRRMTZRMP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO5S/c1-8(2)5-11(14)17-6-10(13)12-9-3-4-18(15,16)7-9/h5,9H,3-4,6-7H2,1-2H3,(H,12,13)/t9-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 275.33 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).