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

C16H21NO4 — CID 14062339

IUPACdimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@@H]1C
InChIInChI=1S/C16H21NO4/c1-10-12(14(18)20-3)13(11-8-6-5-7-9-11)17-16(10,2)15(19)21-4/h5-10,12-13,17H,1-4H3/t10-,12-,13-,16-/m1/s1
InChIKeyVGCDTWPHOLNORH-XNIJJKJLSA-N
MW291.35 g/mol
LogP1.69
Rot. Bonds3

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

dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 14062339) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID14062339
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namedimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@@H]1C
InChIInChI=1S/C16H21NO4/c1-10-12(14(18)20-3)13(11-8-6-5-7-9-11)17-16(10,2)15(19)21-4/h5-10,12-13,17H,1-4H3/t10-,12-,13-,16-/m1/s1
InChIKeyVGCDTWPHOLNORH-XNIJJKJLSA-N
XLogP1.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 14062335
methyl (2S,4S,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 16413891
methyl (2S,4S,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572223
methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572273
(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 56750702
diethyl (3R,4R,5S)-5-(2-fluorophenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
CID 135005936
Methyl (5S)-5-phenyl-L-prolinate
CID 11063577
Methyl 3-phenylpyrrolidine-2-carboxylate hydrochloride
CID 77334315
(2S,5S)-Methyl 5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 86767615
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538848
dimethyl (2R,4S,5S)-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101797919

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate (CID 14062339) is dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@@H]1C.
What is the InChIKey of dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is VGCDTWPHOLNORH-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-12(14(18)20-3)13(11-8-6-5-7-9-11)17-16(10,2)15(19)21-4/h5-10,12-13,17H,1-4H3/t10-,12-,13-,16-/m1/s1.
What are the key properties of dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate?
dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 14062339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).