methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate

C19H21FN2O3S — CID 166614926

IUPACmethyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cc(CC2CCN(C(=O)NCc3cccs3)C2)ccc1F
InChIInChI=1S/C19H21FN2O3S/c1-25-18(23)16-10-13(4-5-17(16)20)9-14-6-7-22(12-14)19(24)21-11-15-3-2-8-26-15/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,21,24)
InChIKeyUKMRZVMTBAYPMZ-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate

methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate (PubChem CID 166614926) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate
PubChem CID166614926
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Namemethyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cc(CC2CCN(C(=O)NCc3cccs3)C2)ccc1F
InChIInChI=1S/C19H21FN2O3S/c1-25-18(23)16-10-13(4-5-17(16)20)9-14-6-7-22(12-14)19(24)21-11-15-3-2-8-26-15/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,21,24)
InChIKeyUKMRZVMTBAYPMZ-UHFFFAOYSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate (CID 166614926) is methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate is COC(=O)c1cc(CC2CCN(C(=O)NCc3cccs3)C2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate?
The InChIKey is UKMRZVMTBAYPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-25-18(23)16-10-13(4-5-17(16)20)9-14-6-7-22(12-14)19(24)21-11-15-3-2-8-26-15/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,21,24).
What are the key properties of methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate?
methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate has a molecular weight of 376.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[1-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 166614926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).