1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate

C26H25N3O7 — CID 59415569

IUPAC1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate
SMILESC=CC[C@@H](C(=O)N1[C@H](C(=O)OC)CCN1C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H25N3O7/c1-3-9-20(28-22(30)18-12-7-8-13-19(18)23(28)31)24(32)29-21(25(33)35-2)14-15-27(29)26(34)36-16-17-10-5-4-6-11-17/h3-8,10-13,20-21H,1,9,14-16H2,2H3/t20-,21-/m0/s1
InChIKeyWUKNAHIOQKLVBZ-SFTDATJTSA-N
MW491.50 g/mol
LogP2.56
Rot. Bonds7

About 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate (PubChem CID 59415569) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate
PubChem CID59415569
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate
SMILESC=CC[C@@H](C(=O)N1[C@H](C(=O)OC)CCN1C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H25N3O7/c1-3-9-20(28-22(30)18-12-7-8-13-19(18)23(28)31)24(32)29-21(25(33)35-2)14-15-27(29)26(34)36-16-17-10-5-4-6-11-17/h3-8,10-13,20-21H,1,9,14-16H2,2H3/t20-,21-/m0/s1
InChIKeyWUKNAHIOQKLVBZ-SFTDATJTSA-N
XLogP2.56
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate (CID 59415569) is 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate is C=CC[C@@H](C(=O)N1[C@H](C(=O)OC)CCN1C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate?
The InChIKey is WUKNAHIOQKLVBZ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-3-9-20(28-22(30)18-12-7-8-13-19(18)23(28)31)24(32)29-21(25(33)35-2)14-15-27(29)26(34)36-16-17-10-5-4-6-11-17/h3-8,10-13,20-21H,1,9,14-16H2,2H3/t20-,21-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate has a molecular weight of 491.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrazolidine-1,3-dicarboxylate is sourced from PubChem (CID 59415569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).