methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate

C13H15NO4 — CID 1476249

IUPACmethyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-18-13(17)11-7-10(15)8-14(11)12(16)9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyQEQGWOLBDNOSAD-MNOVXSKESA-N
MW249.27 g/mol
LogP0.44
Rot. Bonds2

About methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 1476249) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID1476249
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-18-13(17)11-7-10(15)8-14(11)12(16)9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyQEQGWOLBDNOSAD-MNOVXSKESA-N
XLogP0.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzoylpyrrolidine-2-carboxylic acid
CID 294890
(2S)-1-benzoylpyrrolidine-2-carboxylic acid
CID 6988239
N-Benzoyl-L-threonine methyl ester
CID 736181
1-{3-[(Diethylamino)sulfonyl]benzoyl}-4-hydroxyproline
CID 2944887
1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-4-hydroxy-pyrrolidine-2-carboxylic acid
CID 44384859
Methyl 1-benzoyl-5-thioxo-2-pyrrolidinecarboxylate
CID 392799
US10214537, Example 153
CID 132220333
l-Proline, N-(4-fluorobenzoyl)-, methyl ester
CID 531399
3-Pyrrolidinol, 1-benzoyl-, (S)-
CID 58357553
1-Tert-butyl 2-(2-oxo-2-phenylethyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 2884122
Methyl 1-[3-(diethylsulfamoyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 3301649
Ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46942996

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate (CID 1476249) is methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is QEQGWOLBDNOSAD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-13(17)11-7-10(15)8-14(11)12(16)9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 1476249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).