methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate

C20H21F2N3O3 — CID 42101538

IUPACmethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccn2)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C20H21F2N3O3/c1-25-16(20(27)28-2)10-14(18(25)13-7-5-8-15(21)17(13)22)19(26)24-11-12-6-3-4-9-23-12/h3-9,14,16,18H,10-11H2,1-2H3,(H,24,26)/t14-,16-,18-/m0/s1
InChIKeyGTDTWYSMBOUCFY-ZVZYQTTQSA-N
MW389.40 g/mol
LogP2.21
Rot. Bonds5

About methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 42101538) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID42101538
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Namemethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccn2)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C20H21F2N3O3/c1-25-16(20(27)28-2)10-14(18(25)13-7-5-8-15(21)17(13)22)19(26)24-11-12-6-3-4-9-23-12/h3-9,14,16,18H,10-11H2,1-2H3,(H,24,26)/t14-,16-,18-/m0/s1
InChIKeyGTDTWYSMBOUCFY-ZVZYQTTQSA-N
XLogP2.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.21
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-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate (CID 42101538) is methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccn2)[C@H](c2cccc(F)c2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is GTDTWYSMBOUCFY-ZVZYQTTQSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-25-16(20(27)28-2)10-14(18(25)13-7-5-8-15(21)17(13)22)19(26)24-11-12-6-3-4-9-23-12/h3-9,14,16,18H,10-11H2,1-2H3,(H,24,26)/t14-,16-,18-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 2.21, 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-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42101538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).