tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C19H26FNO4 — CID 67490899

IUPACtert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCO)(C(=O)OC(C)(C)C)C(F)C1=O
InChIInChI=1S/C19H26FNO4/c1-13(14-8-6-5-7-9-14)21-12-19(10-11-22,15(20)16(21)23)17(24)25-18(2,3)4/h5-9,13,15,22H,10-12H2,1-4H3/t13-,15?,19-/m1/s1
InChIKeyKNRBRAOQIKXQFV-LGRPBYAZSA-N
MW351.42 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 67490899) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID67490899
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Nametert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCO)(C(=O)OC(C)(C)C)C(F)C1=O
InChIInChI=1S/C19H26FNO4/c1-13(14-8-6-5-7-9-14)21-12-19(10-11-22,15(20)16(21)23)17(24)25-18(2,3)4/h5-9,13,15,22H,10-12H2,1-4H3/t13-,15?,19-/m1/s1
InChIKeyKNRBRAOQIKXQFV-LGRPBYAZSA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 67490899) is tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@@](CCO)(C(=O)OC(C)(C)C)C(F)C1=O.
What is the InChIKey of tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is KNRBRAOQIKXQFV-LGRPBYAZSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-13(14-8-6-5-7-9-14)21-12-19(10-11-22,15(20)16(21)23)17(24)25-18(2,3)4/h5-9,13,15,22H,10-12H2,1-4H3/t13-,15?,19-/m1/s1.
What are the key properties of tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-fluoro-3-(2-hydroxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67490899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).