methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate

C20H23FN2O3S — CID 42308910

IUPACmethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccc(C)s2)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C20H23FN2O3S/c1-12-8-9-13(27-12)11-22-19(24)15-10-17(20(25)26-3)23(2)18(15)14-6-4-5-7-16(14)21/h4-9,15,17-18H,10-11H2,1-3H3,(H,22,24)/t15-,17-,18-/m0/s1
InChIKeyCSYBQVLIPYOYRR-SZMVWBNQSA-N
MW390.48 g/mol
LogP3.05
Rot. Bonds5

About methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate (PubChem CID 42308910) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
PubChem CID42308910
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Namemethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccc(C)s2)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C20H23FN2O3S/c1-12-8-9-13(27-12)11-22-19(24)15-10-17(20(25)26-3)23(2)18(15)14-6-4-5-7-16(14)21/h4-9,15,17-18H,10-11H2,1-3H3,(H,22,24)/t15-,17-,18-/m0/s1
InChIKeyCSYBQVLIPYOYRR-SZMVWBNQSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate (CID 42308910) is methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2ccc(C)s2)[C@H](c2ccccc2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is CSYBQVLIPYOYRR-SZMVWBNQSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-12-8-9-13(27-12)11-22-19(24)15-10-17(20(25)26-3)23(2)18(15)14-6-4-5-7-16(14)21/h4-9,15,17-18H,10-11H2,1-3H3,(H,22,24)/t15-,17-,18-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42308910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).