trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate

C22H24N2O6 — CID 50908491

IUPACtrimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccn2)N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C22H24N2O6/c1-28-19(25)16-17(20(26)29-2)22(21(27)30-3,13-14-9-5-4-6-10-14)24-18(16)15-11-7-8-12-23-15/h4-12,16-18,24H,13H2,1-3H3/t16-,17+,18+,22+/m0/s1
InChIKeyUVVCRVUZFWUDNF-KCXPTXFHSA-N
MW412.44 g/mol
LogP1.46
Rot. Bonds6

About trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate

trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 50908491) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate
PubChem CID50908491
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nametrimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccn2)N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C22H24N2O6/c1-28-19(25)16-17(20(26)29-2)22(21(27)30-3,13-14-9-5-4-6-10-14)24-18(16)15-11-7-8-12-23-15/h4-12,16-18,24H,13H2,1-3H3/t16-,17+,18+,22+/m0/s1
InChIKeyUVVCRVUZFWUDNF-KCXPTXFHSA-N
XLogP1.46
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
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 trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate (CID 50908491) is trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate is COC(=O)[C@@H]1[C@@H](c2ccccn2)N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is UVVCRVUZFWUDNF-KCXPTXFHSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-28-19(25)16-17(20(26)29-2)22(21(27)30-3,13-14-9-5-4-6-10-14)24-18(16)15-11-7-8-12-23-15/h4-12,16-18,24H,13H2,1-3H3/t16-,17+,18+,22+/m0/s1.
What are the key properties of trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate?
trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 412.44 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 50908491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).