dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate

C12H13FO4S — CID 134959235

IUPACdimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate
SMILESC=C[C@@H](c1cccs1)C(F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H13FO4S/c1-4-8(9-6-5-7-18-9)12(13,10(14)16-2)11(15)17-3/h4-8H,1H2,2-3H3/t8-/m0/s1
InChIKeyFKINNTYDURIAON-QMMMGPOBSA-N
MW272.30 g/mol
LogP2.07
Rot. Bonds5

About dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate

dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate (PubChem CID 134959235) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate
PubChem CID134959235
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Namedimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate
SMILESC=C[C@@H](c1cccs1)C(F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H13FO4S/c1-4-8(9-6-5-7-18-9)12(13,10(14)16-2)11(15)17-3/h4-8H,1H2,2-3H3/t8-/m0/s1
InChIKeyFKINNTYDURIAON-QMMMGPOBSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Thiophen-2-ylmethyl)propanedioic acid
CID 236591
Methyl 3-(thiophen-2-yl)propanoate
CID 566367
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
2-Methyl-3-(thiophen-2-yl)propanoic acid
CID 6484224
3-Oxo-2-(thiophene-2-carbonyl)butyric acid methyl ester
CID 2760274
Methyl 3,3-dimethyl-2-(thiophen-2-yl)butanoate
CID 155821711
dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate
CID 102507825
Ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate
CID 134959490
2-Methyl-2-(2-thienylmethyl)-propanedioic acid dimethylester
CID 5323608
Ethyl 2-ethyl-3-oxo-4-(2-thienyl)butanoate
CID 21635575
Ethyl 2-isopropyl-3-oxo-4-(2-thienyl)butanoate
CID 21635577

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate (CID 134959235) is dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate is C=C[C@@H](c1cccs1)C(F)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate?
The InChIKey is FKINNTYDURIAON-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-4-8(9-6-5-7-18-9)12(13,10(14)16-2)11(15)17-3/h4-8H,1H2,2-3H3/t8-/m0/s1.
What are the key properties of dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate?
dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate has a molecular weight of 272.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate is sourced from PubChem (CID 134959235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).