methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate

C14H17NO5 — CID 11594323

IUPACmethyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)C[C@H](c2ccccc2)C(=O)N1OC
InChIInChI=1S/C14H17NO5/c1-19-13(18)14(9-16)8-11(12(17)15(14)20-2)10-6-4-3-5-7-10/h3-7,11,16H,8-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyQQOJTMQFIOLUPP-RISCZKNCSA-N
MW279.29 g/mol
LogP0.47
Rot. Bonds4

About methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate

methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate (PubChem CID 11594323) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate
PubChem CID11594323
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)C[C@H](c2ccccc2)C(=O)N1OC
InChIInChI=1S/C14H17NO5/c1-19-13(18)14(9-16)8-11(12(17)15(14)20-2)10-6-4-3-5-7-10/h3-7,11,16H,8-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyQQOJTMQFIOLUPP-RISCZKNCSA-N
XLogP0.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl (3R,5R)-5-methoxy-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 121003145
(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
CID 42544161
cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
CID 102084735
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate (CID 11594323) is methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(CO)C[C@H](c2ccccc2)C(=O)N1OC.
What is the InChIKey of methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate?
The InChIKey is QQOJTMQFIOLUPP-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-13(18)14(9-16)8-11(12(17)15(14)20-2)10-6-4-3-5-7-10/h3-7,11,16H,8-9H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate?
methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11594323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).