(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid

C22H20FNO8 — CID 134330792

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O[C@@H]1CNC[C@H]1F)c1ccccc1
InChIInChI=1S/C22H20FNO8/c23-15-11-24-12-16(15)30-22(29)18(32-21(28)14-9-5-2-6-10-14)17(19(25)26)31-20(27)13-7-3-1-4-8-13/h1-10,15-18,24H,11-12H2,(H,25,26)/t15-,16-,17+,18+/m1/s1
InChIKeyKPNVEUNTAGSRMN-BDXSIMOUSA-N
MW445.40 g/mol
LogP1.38
Rot. Bonds8

About (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid

(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 134330792) has the molecular formula C22H20FNO8 and a molecular weight of 445.40 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid
PubChem CID134330792
Molecular FormulaC22H20FNO8
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O[C@@H]1CNC[C@H]1F)c1ccccc1
InChIInChI=1S/C22H20FNO8/c23-15-11-24-12-16(15)30-22(29)18(32-21(28)14-9-5-2-6-10-14)17(19(25)26)31-20(27)13-7-3-1-4-8-13/h1-10,15-18,24H,11-12H2,(H,25,26)/t15-,16-,17+,18+/m1/s1
InChIKeyKPNVEUNTAGSRMN-BDXSIMOUSA-N
XLogP1.38
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 134330792) is (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O[C@@H]1CNC[C@H]1F)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is KPNVEUNTAGSRMN-BDXSIMOUSA-N. The full InChI is InChI=1S/C22H20FNO8/c23-15-11-24-12-16(15)30-22(29)18(32-21(28)14-9-5-2-6-10-14)17(19(25)26)31-20(27)13-7-3-1-4-8-13/h1-10,15-18,24H,11-12H2,(H,25,26)/t15-,16-,17+,18+/m1/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid?
(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 445.40 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 134330792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).