benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate

C26H25F2NO3 — CID 155656448

IUPACbenzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1[C@@H](O)[C@@H](c1ccccc1)c1cccc(F)c1F
InChIInChI=1S/C26H25F2NO3/c27-21-14-7-13-20(24(21)28)23(19-11-5-2-6-12-19)25(30)22-15-8-16-29(22)26(31)32-17-18-9-3-1-4-10-18/h1-7,9-14,22-23,25,30H,8,15-17H2/t22-,23+,25-/m1/s1
InChIKeyRZORTADJKTWVLD-GIFXNVAJSA-N
MW437.49 g/mol
LogP5.26
Rot. Bonds6

About benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate (PubChem CID 155656448) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
PubChem CID155656448
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namebenzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1[C@@H](O)[C@@H](c1ccccc1)c1cccc(F)c1F
InChIInChI=1S/C26H25F2NO3/c27-21-14-7-13-20(24(21)28)23(19-11-5-2-6-12-19)25(30)22-15-8-16-29(22)26(31)32-17-18-9-3-1-4-10-18/h1-7,9-14,22-23,25,30H,8,15-17H2/t22-,23+,25-/m1/s1
InChIKeyRZORTADJKTWVLD-GIFXNVAJSA-N
XLogP5.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate (CID 155656448) is benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1[C@@H](O)[C@@H](c1ccccc1)c1cccc(F)c1F.
What is the InChIKey of benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The InChIKey is RZORTADJKTWVLD-GIFXNVAJSA-N. The full InChI is InChI=1S/C26H25F2NO3/c27-21-14-7-13-20(24(21)28)23(19-11-5-2-6-12-19)25(30)22-15-8-16-29(22)26(31)32-17-18-9-3-1-4-10-18/h1-7,9-14,22-23,25,30H,8,15-17H2/t22-,23+,25-/m1/s1.
What are the key properties of benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155656448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).