tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate

C20H28FNO3 — CID 139781995

IUPACtert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate
SMILESC[C@H](c1ccccc1)N1CC[C@@H]([C@H](CCF)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H28FNO3/c1-14(15-8-6-5-7-9-15)22-13-11-16(18(22)23)17(10-12-21)19(24)25-20(2,3)4/h5-9,14,16-17H,10-13H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyITFUYZSODFQRSZ-PVAVHDDUSA-N
MW349.45 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate

tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate (PubChem CID 139781995) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate
PubChem CID139781995
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nametert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate
SMILESC[C@H](c1ccccc1)N1CC[C@@H]([C@H](CCF)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H28FNO3/c1-14(15-8-6-5-7-9-15)22-13-11-16(18(22)23)17(10-12-21)19(24)25-20(2,3)4/h5-9,14,16-17H,10-13H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyITFUYZSODFQRSZ-PVAVHDDUSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate?
The IUPAC name of tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate (CID 139781995) is tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate?
The canonical SMILES for tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate is C[C@H](c1ccccc1)N1CC[C@@H]([C@H](CCF)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate?
The InChIKey is ITFUYZSODFQRSZ-PVAVHDDUSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-14(15-8-6-5-7-9-15)22-13-11-16(18(22)23)17(10-12-21)19(24)25-20(2,3)4/h5-9,14,16-17H,10-13H2,1-4H3/t14-,16+,17+/m1/s1.
What are the key properties of tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate?
tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate has a molecular weight of 349.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate is sourced from PubChem (CID 139781995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).