1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

C26H26N2O6 — CID 155793117

IUPAC1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@]1(CN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C26H26N2O6/c1-3-9-19-14-15-28(25(32)34-16-18-10-5-4-6-11-18)26(19,24(31)33-2)17-27-22(29)20-12-7-8-13-21(20)23(27)30/h3-8,10-13,19H,1,9,14-17H2,2H3/t19-,26+/m1/s1
InChIKeyCZTAJYDZQKIICO-BCHFMIIMSA-N
MW462.50 g/mol
LogP3.43
Rot. Bonds7

About 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 155793117) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID155793117
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@]1(CN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C26H26N2O6/c1-3-9-19-14-15-28(25(32)34-16-18-10-5-4-6-11-18)26(19,24(31)33-2)17-27-22(29)20-12-7-8-13-21(20)23(27)30/h3-8,10-13,19H,1,9,14-17H2,2H3/t19-,26+/m1/s1
InChIKeyCZTAJYDZQKIICO-BCHFMIIMSA-N
XLogP3.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 70248030
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 70293165
benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 153291098
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
CID 166951895
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 155793117) is 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@]1(CN1C(=O)c2ccccc2C1=O)C(=O)OC.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CZTAJYDZQKIICO-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-3-9-19-14-15-28(25(32)34-16-18-10-5-4-6-11-18)26(19,24(31)33-2)17-27-22(29)20-12-7-8-13-21(20)23(27)30/h3-8,10-13,19H,1,9,14-17H2,2H3/t19-,26+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155793117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).