3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate

C19H24FNO6 — CID 134954681

IUPAC3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)OCC)[C@@](C)(C(=O)OC)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H24FNO6/c1-5-26-16(22)13-14(17(23)27-6-2)19(3,18(24)25-4)21-15(13)11-7-9-12(20)10-8-11/h7-10,13-15,21H,5-6H2,1-4H3/t13-,14-,15-,19-/m0/s1
InChIKeyPUTKBHCLCHABPP-XLPNERPQSA-N
MW381.40 g/mol
LogP1.76
Rot. Bonds6

About 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate

3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 134954681) has the molecular formula C19H24FNO6 and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
PubChem CID134954681
Molecular FormulaC19H24FNO6
Molecular Weight381.40 g/mol
Exact Mass381.16
IUPAC Name3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)OCC)[C@@](C)(C(=O)OC)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H24FNO6/c1-5-26-16(22)13-14(17(23)27-6-2)19(3,18(24)25-4)21-15(13)11-7-9-12(20)10-8-11/h7-10,13-15,21H,5-6H2,1-4H3/t13-,14-,15-,19-/m0/s1
InChIKeyPUTKBHCLCHABPP-XLPNERPQSA-N
XLogP1.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate (CID 134954681) is 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate is CCOC(=O)[C@H]1[C@@H](C(=O)OCC)[C@@](C)(C(=O)OC)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is PUTKBHCLCHABPP-XLPNERPQSA-N. The full InChI is InChI=1S/C19H24FNO6/c1-5-26-16(22)13-14(17(23)27-6-2)19(3,18(24)25-4)21-15(13)11-7-9-12(20)10-8-11/h7-10,13-15,21H,5-6H2,1-4H3/t13-,14-,15-,19-/m0/s1.
What are the key properties of 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate?
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 381.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 134954681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).