[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C18H16F2N2O4S — CID 11907554

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O4S/c19-11-5-6-13(12(20)9-11)21-16(23)10-26-18(25)14-3-1-7-22(14)17(24)15-4-2-8-27-15/h2,4-6,8-9,14H,1,3,7,10H2,(H,21,23)/t14-/m0/s1
InChIKeyYKCUPZAERXBXBI-AWEZNQCLSA-N
MW394.40 g/mol
LogP2.81
Rot. Bonds5

About [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 11907554) has the molecular formula C18H16F2N2O4S and a molecular weight of 394.40 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID11907554
Molecular FormulaC18H16F2N2O4S
Molecular Weight394.40 g/mol
Exact Mass394.08
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O4S/c19-11-5-6-13(12(20)9-11)21-16(23)10-26-18(25)14-3-1-7-22(14)17(24)15-4-2-8-27-15/h2,4-6,8-9,14H,1,3,7,10H2,(H,21,23)/t14-/m0/s1
InChIKeyYKCUPZAERXBXBI-AWEZNQCLSA-N
XLogP2.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23741088
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532621
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23880961
[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491805
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 3519182
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 51504438
[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 29439862
[2-(2,5-difluoroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697581
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23885019

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 11907554) is [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is YKCUPZAERXBXBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16F2N2O4S/c19-11-5-6-13(12(20)9-11)21-16(23)10-26-18(25)14-3-1-7-22(14)17(24)15-4-2-8-27-15/h2,4-6,8-9,14H,1,3,7,10H2,(H,21,23)/t14-/m0/s1.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11907554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).