ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate

C10H15F2NO5S — CID 112743088

IUPACethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H15F2NO5S/c1-3-18-8(15)10(11,12)7(14)13-9(2)4-5-19(16,17)6-9/h3-6H2,1-2H3,(H,13,14)
InChIKeyDNTOBPHVZWWFSF-UHFFFAOYSA-N
MW299.30 g/mol
LogP-0.12
Rot. Bonds4

About ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate

ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate (PubChem CID 112743088) has the molecular formula C10H15F2NO5S and a molecular weight of 299.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate
PubChem CID112743088
Molecular FormulaC10H15F2NO5S
Molecular Weight299.30 g/mol
Exact Mass299.06
IUPAC Nameethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H15F2NO5S/c1-3-18-8(15)10(11,12)7(14)13-9(2)4-5-19(16,17)6-9/h3-6H2,1-2H3,(H,13,14)
InChIKeyDNTOBPHVZWWFSF-UHFFFAOYSA-N
XLogP-0.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 146124342
ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate
CID 116537961
2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
CID 94854091
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
CID 94854113
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
5-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)hexanamide
CID 82848148
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838135
O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854100
2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
CID 51112656

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate (CID 112743088) is ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate?
The InChIKey is DNTOBPHVZWWFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO5S/c1-3-18-8(15)10(11,12)7(14)13-9(2)4-5-19(16,17)6-9/h3-6H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate?
ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate has a molecular weight of 299.30 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 112743088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).