tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate

C17H23F2NO3 — CID 67372633

IUPACtert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23F2NO3/c1-10(21)14-7-8-15(11-5-6-12(18)13(19)9-11)20(14)16(22)23-17(2,3)4/h5-6,9-10,14-15,21H,7-8H2,1-4H3/t10-,14+,15-/m0/s1
InChIKeyZRWXECAOYFJWTR-VQISRLSMSA-N
MW327.37 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate (PubChem CID 67372633) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
PubChem CID67372633
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Nametert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23F2NO3/c1-10(21)14-7-8-15(11-5-6-12(18)13(19)9-11)20(14)16(22)23-17(2,3)4/h5-6,9-10,14-15,21H,7-8H2,1-4H3/t10-,14+,15-/m0/s1
InChIKeyZRWXECAOYFJWTR-VQISRLSMSA-N
XLogP3.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate (CID 67372633) is tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate is C[C@H](O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZRWXECAOYFJWTR-VQISRLSMSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-10(21)14-7-8-15(11-5-6-12(18)13(19)9-11)20(14)16(22)23-17(2,3)4/h5-6,9-10,14-15,21H,7-8H2,1-4H3/t10-,14+,15-/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67372633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).