benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate

C22H19F2N3O3S — CID 142695982

IUPACbenzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESO=C(Nc1nccs1)C1CC(c2c(F)cccc2F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H19F2N3O3S/c23-16-7-4-8-17(24)19(16)15-11-18(20(28)26-21-25-9-10-31-21)27(12-15)22(29)30-13-14-5-2-1-3-6-14/h1-10,15,18H,11-13H2,(H,25,26,28)
InChIKeyOOLYBENYMKEKMY-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.55
Rot. Bonds5

About benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate

benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 142695982) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID142695982
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Namebenzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESO=C(Nc1nccs1)C1CC(c2c(F)cccc2F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H19F2N3O3S/c23-16-7-4-8-17(24)19(16)15-11-18(20(28)26-21-25-9-10-31-21)27(12-15)22(29)30-13-14-5-2-1-3-6-14/h1-10,15,18H,11-13H2,(H,25,26,28)
InChIKeyOOLYBENYMKEKMY-UHFFFAOYSA-N
XLogP4.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate (CID 142695982) is benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate is O=C(Nc1nccs1)C1CC(c2c(F)cccc2F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is OOLYBENYMKEKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c23-16-7-4-8-17(24)19(16)15-11-18(20(28)26-21-25-9-10-31-21)27(12-15)22(29)30-13-14-5-2-1-3-6-14/h1-10,15,18H,11-13H2,(H,25,26,28).
What are the key properties of benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142695982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).