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

C16H20FNO4 — CID 138487848

IUPAC(2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H](c2cccc(F)c2)N(C(=O)O)[C@H]1C(C)C
InChIInChI=1S/C16H20FNO4/c1-9(2)15-14(22-10(3)19)8-13(18(15)16(20)21)11-5-4-6-12(17)7-11/h4-7,9,13-15H,8H2,1-3H3,(H,20,21)/t13-,14+,15-/m0/s1
InChIKeyOEIHHEGYHBMFHG-ZNMIVQPWSA-N
MW309.34 g/mol
LogP3.21
Rot. Bonds3

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

(2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid (PubChem CID 138487848) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid
PubChem CID138487848
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name(2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H](c2cccc(F)c2)N(C(=O)O)[C@H]1C(C)C
InChIInChI=1S/C16H20FNO4/c1-9(2)15-14(22-10(3)19)8-13(18(15)16(20)21)11-5-4-6-12(17)7-11/h4-7,9,13-15H,8H2,1-3H3,(H,20,21)/t13-,14+,15-/m0/s1
InChIKeyOEIHHEGYHBMFHG-ZNMIVQPWSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid (CID 138487848) is (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid is CC(=O)O[C@@H]1C[C@@H](c2cccc(F)c2)N(C(=O)O)[C@H]1C(C)C.
What is the InChIKey of (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The InChIKey is OEIHHEGYHBMFHG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-9(2)15-14(22-10(3)19)8-13(18(15)16(20)21)11-5-4-6-12(17)7-11/h4-7,9,13-15H,8H2,1-3H3,(H,20,21)/t13-,14+,15-/m0/s1.
What are the key properties of (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid?
(2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138487848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).