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

C20H28FNO4 — CID 67490810

IUPACtert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCCO)(C(=O)OC(C)(C)C)C(F)C1=O
InChIInChI=1S/C20H28FNO4/c1-14(15-9-6-5-7-10-15)22-13-20(11-8-12-23,16(21)17(22)24)18(25)26-19(2,3)4/h5-7,9-10,14,16,23H,8,11-13H2,1-4H3/t14-,16?,20-/m1/s1
InChIKeyHSITVGPHDVJQBD-RBKVJPRLSA-N
MW365.45 g/mol
LogP3.03
Rot. Bonds6

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

tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 67490810) has the molecular formula C20H28FNO4 and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID67490810
Molecular FormulaC20H28FNO4
Molecular Weight365.45 g/mol
Exact Mass365.20
IUPAC Nametert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCCO)(C(=O)OC(C)(C)C)C(F)C1=O
InChIInChI=1S/C20H28FNO4/c1-14(15-9-6-5-7-10-15)22-13-20(11-8-12-23,16(21)17(22)24)18(25)26-19(2,3)4/h5-7,9-10,14,16,23H,8,11-13H2,1-4H3/t14-,16?,20-/m1/s1
InChIKeyHSITVGPHDVJQBD-RBKVJPRLSA-N
XLogP3.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.03
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-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 67490810) is tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@@](CCCO)(C(=O)OC(C)(C)C)C(F)C1=O.
What is the InChIKey of tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is HSITVGPHDVJQBD-RBKVJPRLSA-N. The full InChI is InChI=1S/C20H28FNO4/c1-14(15-9-6-5-7-10-15)22-13-20(11-8-12-23,16(21)17(22)24)18(25)26-19(2,3)4/h5-7,9-10,14,16,23H,8,11-13H2,1-4H3/t14-,16?,20-/m1/s1.
What are the key properties of tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S)-4-fluoro-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 3.03, 6 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-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67490810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).