trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate

C22H21ClFNO6 — CID 139077794

IUPACtrimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2Cl)N[C@](C(=O)OC)(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C22H21ClFNO6/c1-29-19(26)16-17(20(27)30-2)22(21(28)31-3,12-7-5-4-6-8-12)25-18(16)14-10-9-13(24)11-15(14)23/h4-11,16-18,25H,1-3H3/t16-,17-,18-,22-/m1/s1
InChIKeyIMOZYRBPZYYLFE-OZQHCQBDSA-N
MW449.86 g/mol
LogP2.77
Rot. Bonds5

About trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate

trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 139077794) has the molecular formula C22H21ClFNO6 and a molecular weight of 449.86 g/mol. Its IUPAC name is trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate
PubChem CID139077794
Molecular FormulaC22H21ClFNO6
Molecular Weight449.86 g/mol
Exact Mass449.10
IUPAC Nametrimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2Cl)N[C@](C(=O)OC)(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C22H21ClFNO6/c1-29-19(26)16-17(20(27)30-2)22(21(28)31-3,12-7-5-4-6-8-12)25-18(16)14-10-9-13(24)11-15(14)23/h4-11,16-18,25H,1-3H3/t16-,17-,18-,22-/m1/s1
InChIKeyIMOZYRBPZYYLFE-OZQHCQBDSA-N
XLogP2.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 52.77
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 trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate (CID 139077794) is trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate is COC(=O)[C@H]1[C@@H](c2ccc(F)cc2Cl)N[C@](C(=O)OC)(c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is IMOZYRBPZYYLFE-OZQHCQBDSA-N. The full InChI is InChI=1S/C22H21ClFNO6/c1-29-19(26)16-17(20(27)30-2)22(21(28)31-3,12-7-5-4-6-8-12)25-18(16)14-10-9-13(24)11-15(14)23/h4-11,16-18,25H,1-3H3/t16-,17-,18-,22-/m1/s1.
What are the key properties of trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate?
trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 449.86 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3S,4R,5S)-5-(2-chloro-4-fluorophenyl)-2-phenylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 139077794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).