methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate

C15H22N2O4 — CID 56786277

IUPACmethyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C15H22N2O4/c1-9-6-16-12(10(2)14(9)20-3)8-17-7-11(18)5-13(17)15(19)21-4/h6,11,13,18H,5,7-8H2,1-4H3/t11-,13+/m1/s1
InChIKeyKJZZHKLRXIFQAK-YPMHNXCESA-N
MW294.35 g/mol
LogP0.82
Rot. Bonds4

About methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 56786277) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
PubChem CID56786277
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C15H22N2O4/c1-9-6-16-12(10(2)14(9)20-3)8-17-7-11(18)5-13(17)15(19)21-4/h6,11,13,18H,5,7-8H2,1-4H3/t11-,13+/m1/s1
InChIKeyKJZZHKLRXIFQAK-YPMHNXCESA-N
XLogP0.82
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate (CID 56786277) is methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(C)c(OC)c1C.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is KJZZHKLRXIFQAK-YPMHNXCESA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9-6-16-12(10(2)14(9)20-3)8-17-7-11(18)5-13(17)15(19)21-4/h6,11,13,18H,5,7-8H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 56786277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).