4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate

C24H29NO4 — CID 102394856

IUPAC4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)N1
InChIInChI=1S/C24H29NO4/c1-23(2,3)29-21(26)19-16-24(22(27)28-4,15-17-11-7-5-8-12-17)25-20(19)18-13-9-6-10-14-18/h5-14,19-20,25H,15-16H2,1-4H3/t19-,20-,24-/m0/s1
InChIKeyPRZUEGNWJOFWQK-SKPFHBQLSA-N
MW395.50 g/mol
LogP3.83
Rot. Bonds5

About 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 102394856) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID102394856
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)N1
InChIInChI=1S/C24H29NO4/c1-23(2,3)29-21(26)19-16-24(22(27)28-4,15-17-11-7-5-8-12-17)25-20(19)18-13-9-6-10-14-18/h5-14,19-20,25H,15-16H2,1-4H3/t19-,20-,24-/m0/s1
InChIKeyPRZUEGNWJOFWQK-SKPFHBQLSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
(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
(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
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945190
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945191
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945217
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate (CID 102394856) is 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@]1(Cc2ccccc2)C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)N1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is PRZUEGNWJOFWQK-SKPFHBQLSA-N. The full InChI is InChI=1S/C24H29NO4/c1-23(2,3)29-21(26)19-16-24(22(27)28-4,15-17-11-7-5-8-12-17)25-20(19)18-13-9-6-10-14-18/h5-14,19-20,25H,15-16H2,1-4H3/t19-,20-,24-/m0/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102394856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).