(2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid

C21H24FNO3 — CID 138487793

IUPAC(2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid
SMILESCC(C)[C@H]1[C@@H](OCc2ccccc2)C[C@@H](c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C21H24FNO3/c1-14(2)20-19(26-13-15-7-4-3-5-8-15)12-18(23(20)21(24)25)16-9-6-10-17(22)11-16/h3-11,14,18-20H,12-13H2,1-2H3,(H,24,25)/t18-,19-,20-/m0/s1
InChIKeyFUFSRZUXWSIGOO-UFYCRDLUSA-N
MW357.43 g/mol
LogP4.86
Rot. Bonds5

About (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid

(2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid (PubChem CID 138487793) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid
PubChem CID138487793
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name(2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid
SMILESCC(C)[C@H]1[C@@H](OCc2ccccc2)C[C@@H](c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C21H24FNO3/c1-14(2)20-19(26-13-15-7-4-3-5-8-15)12-18(23(20)21(24)25)16-9-6-10-17(22)11-16/h3-11,14,18-20H,12-13H2,1-2H3,(H,24,25)/t18-,19-,20-/m0/s1
InChIKeyFUFSRZUXWSIGOO-UFYCRDLUSA-N
XLogP4.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid (CID 138487793) is (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid is CC(C)[C@H]1[C@@H](OCc2ccccc2)C[C@@H](c2cccc(F)c2)N1C(=O)O.
What is the InChIKey of (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The InChIKey is FUFSRZUXWSIGOO-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-14(2)20-19(26-13-15-7-4-3-5-8-15)12-18(23(20)21(24)25)16-9-6-10-17(22)11-16/h3-11,14,18-20H,12-13H2,1-2H3,(H,24,25)/t18-,19-,20-/m0/s1.
What are the key properties of (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid?
(2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138487793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).