methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate

C19H20N2O4 — CID 100735982

IUPACmethyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)c1cc(OC)ccn1
InChIInChI=1S/C19H20N2O4/c1-24-14-10-11-20-15(12-14)18(22)21-16(13-6-4-3-5-7-13)8-9-17(21)19(23)25-2/h3-7,10-12,16-17H,8-9H2,1-2H3/t16-,17-/m0/s1
InChIKeyYAPKLPZCEMOYJG-IRXDYDNUSA-N
MW340.38 g/mol
LogP2.61
Rot. Bonds4

About methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate

methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 100735982) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID100735982
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)c1cc(OC)ccn1
InChIInChI=1S/C19H20N2O4/c1-24-14-10-11-20-15(12-14)18(22)21-16(13-6-4-3-5-7-13)8-9-17(21)19(23)25-2/h3-7,10-12,16-17H,8-9H2,1-2H3/t16-,17-/m0/s1
InChIKeyYAPKLPZCEMOYJG-IRXDYDNUSA-N
XLogP2.61
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate (CID 100735982) is methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)c1cc(OC)ccn1.
What is the InChIKey of methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is YAPKLPZCEMOYJG-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-14-10-11-20-15(12-14)18(22)21-16(13-6-4-3-5-7-13)8-9-17(21)19(23)25-2/h3-7,10-12,16-17H,8-9H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-1-(4-methoxypyridine-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 100735982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).