2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate

C28H31NO7 — CID 11375322

IUPAC2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
SMILESC=C1[C@@H](CC=O)C(=O)N(Cc2ccc(OC)cc2)[C@@]1(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H31NO7/c1-19-23(15-16-30)24(31)29(17-20-11-13-22(34-5)14-12-20)28(19,26(33)36-27(2,3)4)25(32)35-18-21-9-7-6-8-10-21/h6-14,16,23H,1,15,17-18H2,2-5H3/t23-,28+/m1/s1
InChIKeyDHTPERHJPUEYSZ-LXFBAYGMSA-N
MW493.56 g/mol
LogP3.62
Rot. Bonds9

About 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate

2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 11375322) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
PubChem CID11375322
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
SMILESC=C1[C@@H](CC=O)C(=O)N(Cc2ccc(OC)cc2)[C@@]1(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H31NO7/c1-19-23(15-16-30)24(31)29(17-20-11-13-22(34-5)14-12-20)28(19,26(33)36-27(2,3)4)25(32)35-18-21-9-7-6-8-10-21/h6-14,16,23H,1,15,17-18H2,2-5H3/t23-,28+/m1/s1
InChIKeyDHTPERHJPUEYSZ-LXFBAYGMSA-N
XLogP3.62
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,3aS,4S)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247133
Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 11821439
1-(1,1-Dimethylethyl) 2-methyl (2S,5R)-5-(4-{[(2-fluorophenyl)methyl]oxy}phenyl)-1,2-pyrrolidinedicarboxylate
CID 59468947
(2S,4S,5R)-2-ethyl-4-[2-methoxyethyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56745495
diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate
CID 102326618
methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
CID 11177767
methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 11259408
Methyl (2R,3R)-2-((benzyloxy)methyl)-3-hydroxy-2-(N-(4-methoxybenzyl)acrylamido)butanoate
CID 11396219
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 46703274
2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
CID 58773481
1-(Bis(4-methoxyphenyl)methyl)-5-oxo-pyrrolidine-2-carboxylic acid
CID 384213

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate (CID 11375322) is 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate is C=C1[C@@H](CC=O)C(=O)N(Cc2ccc(OC)cc2)[C@@]1(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is DHTPERHJPUEYSZ-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H31NO7/c1-19-23(15-16-30)24(31)29(17-20-11-13-22(34-5)14-12-20)28(19,26(33)36-27(2,3)4)25(32)35-18-21-9-7-6-8-10-21/h6-14,16,23H,1,15,17-18H2,2-5H3/t23-,28+/m1/s1.
What are the key properties of 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate?
2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 11375322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).