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

C18H25NO4 — CID 102482368

IUPAC4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)OC(C)(C)C)[C@@H](c2ccccc2)N1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-15(20)13-11-18(4,16(21)22-5)19-14(13)12-9-7-6-8-10-12/h6-10,13-14,19H,11H2,1-5H3/t13-,14-,18-/m1/s1
InChIKeyKFBPHJZPDCNDPD-HBUWYVDXSA-N
MW319.40 g/mol
LogP2.61
Rot. Bonds3

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

4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 102482368) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID102482368
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)OC(C)(C)C)[C@@H](c2ccccc2)N1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-15(20)13-11-18(4,16(21)22-5)19-14(13)12-9-7-6-8-10-12/h6-10,13-14,19H,11H2,1-5H3/t13-,14-,18-/m1/s1
InChIKeyKFBPHJZPDCNDPD-HBUWYVDXSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.61
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
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945218

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate (CID 102482368) is 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@]1(C)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,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is KFBPHJZPDCNDPD-HBUWYVDXSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)23-15(20)13-11-18(4,16(21)22-5)19-14(13)12-9-7-6-8-10-12/h6-10,13-14,19H,11H2,1-5H3/t13-,14-,18-/m1/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.61, 3 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,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102482368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).