2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate

C20H30N2O4 — CID 58755232

IUPAC2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N[C@H]1c1ccccn1
InChIInChI=1S/C20H30N2O4/c1-13(2)11-20(18(24)26-19(3,4)5)12-14(17(23)25-6)16(22-20)15-9-7-8-10-21-15/h7-10,13-14,16,22H,11-12H2,1-6H3/t14-,16+,20-/m0/s1
InChIKeyHQMBRRHJUQSQNG-NBQZKYEYSA-N
MW362.47 g/mol
LogP3.03
Rot. Bonds5

About 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate (PubChem CID 58755232) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate
PubChem CID58755232
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N[C@H]1c1ccccn1
InChIInChI=1S/C20H30N2O4/c1-13(2)11-20(18(24)26-19(3,4)5)12-14(17(23)25-6)16(22-20)15-9-7-8-10-21-15/h7-10,13-14,16,22H,11-12H2,1-6H3/t14-,16+,20-/m0/s1
InChIKeyHQMBRRHJUQSQNG-NBQZKYEYSA-N
XLogP3.03
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate (CID 58755232) is 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N[C@H]1c1ccccn1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate?
The InChIKey is HQMBRRHJUQSQNG-NBQZKYEYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-13(2)11-20(18(24)26-19(3,4)5)12-14(17(23)25-6)16(22-20)15-9-7-8-10-21-15/h7-10,13-14,16,22H,11-12H2,1-6H3/t14-,16+,20-/m0/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 58755232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).