(2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid

C18H19F2NO6 — CID 70572542

IUPAC(2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(OCC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)F)c1ccccc1
InChIInChI=1S/C18H19F2NO6/c19-16(20)12(9-15(23)21-8-4-7-13(21)17(24)25)14(22)10-27-18(26)11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2,(H,24,25)/t12?,13-/m0/s1
InChIKeyCOGOVBVRETYBRB-ABLWVSNPSA-N
MW383.35 g/mol
LogP1.76
Rot. Bonds8

About (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70572542) has the molecular formula C18H19F2NO6 and a molecular weight of 383.35 g/mol. Its IUPAC name is (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70572542
Molecular FormulaC18H19F2NO6
Molecular Weight383.35 g/mol
Exact Mass383.12
IUPAC Name(2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(OCC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)F)c1ccccc1
InChIInChI=1S/C18H19F2NO6/c19-16(20)12(9-15(23)21-8-4-7-13(21)17(24)25)14(22)10-27-18(26)11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2,(H,24,25)/t12?,13-/m0/s1
InChIKeyCOGOVBVRETYBRB-ABLWVSNPSA-N
XLogP1.76
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 70572542) is (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid is O=C(OCC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)F)c1ccccc1.
What is the InChIKey of (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is COGOVBVRETYBRB-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H19F2NO6/c19-16(20)12(9-15(23)21-8-4-7-13(21)17(24)25)14(22)10-27-18(26)11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2,(H,24,25)/t12?,13-/m0/s1.
What are the key properties of (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 383.35 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-benzoyloxy-3-(difluoromethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70572542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).