[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C19H19FN2O4S — CID 9491805

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)NCc1ccccc1F
InChIInChI=1S/C19H19FN2O4S/c20-14-6-2-1-5-13(14)11-21-17(23)12-26-19(25)15-7-3-9-22(15)18(24)16-8-4-10-27-16/h1-2,4-6,8,10,15H,3,7,9,11-12H2,(H,21,23)/t15-/m0/s1
InChIKeyZEMDMGGWXXAOGD-HNNXBMFYSA-N
MW390.44 g/mol
LogP2.35
Rot. Bonds6

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 9491805) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID9491805
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)NCc1ccccc1F
InChIInChI=1S/C19H19FN2O4S/c20-14-6-2-1-5-13(14)11-21-17(23)12-26-19(25)15-7-3-9-22(15)18(24)16-8-4-10-27-16/h1-2,4-6,8,10,15H,3,7,9,11-12H2,(H,21,23)/t15-/m0/s1
InChIKeyZEMDMGGWXXAOGD-HNNXBMFYSA-N
XLogP2.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406464
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
2-(2-fluorophenoxy)ethyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 78760973
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 11907554
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532621
[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 3519182
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 51916858
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23741088
[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 51504438
(2-morpholin-4-yl-2-oxoethyl) 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55315660

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 9491805) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)NCc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ZEMDMGGWXXAOGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c20-14-6-2-1-5-13(14)11-21-17(23)12-26-19(25)15-7-3-9-22(15)18(24)16-8-4-10-27-16/h1-2,4-6,8,10,15H,3,7,9,11-12H2,(H,21,23)/t15-/m0/s1.
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 9491805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).