1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate

C25H29NO5 — CID 11133646

IUPAC1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](Cc2ccccc2-c2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29NO5/c1-5-30-23(28)21-16-19(22(27)26(21)24(29)31-25(2,3)4)15-18-13-9-10-14-20(18)17-11-7-6-8-12-17/h6-14,19,21H,5,15-16H2,1-4H3/t19-,21+/m0/s1
InChIKeyKCKPGYNKWYGMHQ-PZJWPPBQSA-N
MW423.51 g/mol
LogP4.61
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 11133646) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID11133646
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](Cc2ccccc2-c2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29NO5/c1-5-30-23(28)21-16-19(22(27)26(21)24(29)31-25(2,3)4)15-18-13-9-10-14-20(18)17-11-7-6-8-12-17/h6-14,19,21H,5,15-16H2,1-4H3/t19-,21+/m0/s1
InChIKeyKCKPGYNKWYGMHQ-PZJWPPBQSA-N
XLogP4.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 10959394
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate
CID 161271399
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 150681738
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-but-2-ynyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793581
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate
CID 10452806
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 5287394

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 11133646) is 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1C[C@H](Cc2ccccc2-c2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is KCKPGYNKWYGMHQ-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H29NO5/c1-5-30-23(28)21-16-19(22(27)26(21)24(29)31-25(2,3)4)15-18-13-9-10-14-20(18)17-11-7-6-8-12-17/h6-14,19,21H,5,15-16H2,1-4H3/t19-,21+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11133646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).