tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C22H29F2N3O4 — CID 50944110

IUPACtert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C22H29F2N3O4/c1-22(2,3)31-21(30)27-11-5-7-18(27)20(29)26-10-4-6-17(26)19(28)25-13-14-8-9-15(23)12-16(14)24/h8-9,12,17-18H,4-7,10-11,13H2,1-3H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyFRQOSBOTKUYETE-ROUUACIJSA-N
MW437.49 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 50944110) has the molecular formula C22H29F2N3O4 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID50944110
Molecular FormulaC22H29F2N3O4
Molecular Weight437.49 g/mol
Exact Mass437.21
IUPAC Nametert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C22H29F2N3O4/c1-22(2,3)31-21(30)27-11-5-7-18(27)20(29)26-10-4-6-17(26)19(28)25-13-14-8-9-15(23)12-16(14)24/h8-9,12,17-18H,4-7,10-11,13H2,1-3H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyFRQOSBOTKUYETE-ROUUACIJSA-N
XLogP2.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 50944110) is tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is FRQOSBOTKUYETE-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29F2N3O4/c1-22(2,3)31-21(30)27-11-5-7-18(27)20(29)26-10-4-6-17(26)19(28)25-13-14-8-9-15(23)12-16(14)24/h8-9,12,17-18H,4-7,10-11,13H2,1-3H3,(H,25,28)/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50944110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).