dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate

C20H21NO5 — CID 101222066

IUPACdimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H21NO5/c1-25-19(23)15-16(20(24)26-2)18(13-8-10-14(22)11-9-13)21-17(15)12-6-4-3-5-7-12/h3-11,15-18,21-22H,1-2H3/t15-,16+,17-,18+/m0/s1
InChIKeyQGJMZTFPFFUXJV-XWTMOSNGSA-N
MW355.39 g/mol
LogP2.36
Rot. Bonds4

About dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate

dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate (PubChem CID 101222066) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
PubChem CID101222066
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namedimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H21NO5/c1-25-19(23)15-16(20(24)26-2)18(13-8-10-14(22)11-9-13)21-17(15)12-6-4-3-5-7-12/h3-11,15-18,21-22H,1-2H3/t15-,16+,17-,18+/m0/s1
InChIKeyQGJMZTFPFFUXJV-XWTMOSNGSA-N
XLogP2.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 2802399
trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
CID 95224847
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate (CID 101222066) is dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N[C@@H]1c1ccc(O)cc1.
What is the InChIKey of dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate?
The InChIKey is QGJMZTFPFFUXJV-XWTMOSNGSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-19(23)15-16(20(24)26-2)18(13-8-10-14(22)11-9-13)21-17(15)12-6-4-3-5-7-12/h3-11,15-18,21-22H,1-2H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate?
dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 101222066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).