(2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid

C19H28FNO5Si — CID 142504278

IUPAC(2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C19H28FNO5Si/c1-4-27(5-2,6-3)26-17-15(20)12-21(16(17)18(22)23)19(24)25-13-14-10-8-7-9-11-14/h7-11,15-17H,4-6,12-13H2,1-3H3,(H,22,23)/t15-,16+,17+/m0/s1
InChIKeyPQUJGKAXSBHSMJ-GVDBMIGSSA-N
MW397.52 g/mol
LogP3.82
Rot. Bonds8

About (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid

(2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid (PubChem CID 142504278) has the molecular formula C19H28FNO5Si and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid
PubChem CID142504278
Molecular FormulaC19H28FNO5Si
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Name(2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C19H28FNO5Si/c1-4-27(5-2,6-3)26-17-15(20)12-21(16(17)18(22)23)19(24)25-13-14-10-8-7-9-11-14/h7-11,15-17H,4-6,12-13H2,1-3H3,(H,22,23)/t15-,16+,17+/m0/s1
InChIKeyPQUJGKAXSBHSMJ-GVDBMIGSSA-N
XLogP3.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid (CID 142504278) is (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid is CC[Si](CC)(CC)O[C@@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid?
The InChIKey is PQUJGKAXSBHSMJ-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H28FNO5Si/c1-4-27(5-2,6-3)26-17-15(20)12-21(16(17)18(22)23)19(24)25-13-14-10-8-7-9-11-14/h7-11,15-17H,4-6,12-13H2,1-3H3,(H,22,23)/t15-,16+,17+/m0/s1.
What are the key properties of (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid?
(2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142504278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).