dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate

C22H29NO6 — CID 23630639

IUPACdimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)/C(=C/C[C@@H](C)COCc2ccccc2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C22H29NO6/c1-15(13-29-14-17-9-7-6-8-10-17)11-12-18-16(2)19(24)23(3)22(18,20(25)27-4)21(26)28-5/h6-10,12,15-16H,11,13-14H2,1-5H3/b18-12+/t15-,16-/m1/s1
InChIKeyYKQDRJYYAAYECK-SUBKYJBBSA-N
MW403.48 g/mol
LogP2.35
Rot. Bonds8

About dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate

dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 23630639) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID23630639
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namedimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)/C(=C/C[C@@H](C)COCc2ccccc2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C22H29NO6/c1-15(13-29-14-17-9-7-6-8-10-17)11-12-18-16(2)19(24)23(3)22(18,20(25)27-4)21(26)28-5/h6-10,12,15-16H,11,13-14H2,1-5H3/b18-12+/t15-,16-/m1/s1
InChIKeyYKQDRJYYAAYECK-SUBKYJBBSA-N
XLogP2.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
1-(Phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate
CID 637648

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate (CID 23630639) is dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)/C(=C/C[C@@H](C)COCc2ccccc2)[C@@H](C)C(=O)N1C.
What is the InChIKey of dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is YKQDRJYYAAYECK-SUBKYJBBSA-N. The full InChI is InChI=1S/C22H29NO6/c1-15(13-29-14-17-9-7-6-8-10-17)11-12-18-16(2)19(24)23(3)22(18,20(25)27-4)21(26)28-5/h6-10,12,15-16H,11,13-14H2,1-5H3/b18-12+/t15-,16-/m1/s1.
What are the key properties of dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate?
dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 23630639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).