methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate

C19H18N2O5 — CID 11078731

IUPACmethyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate
SMILESC=CC[C@@H](C(=O)N1C=CC[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O5/c1-3-7-14(18(24)20-11-6-10-15(20)19(25)26-2)21-16(22)12-8-4-5-9-13(12)17(21)23/h3-6,8-9,11,14-15H,1,7,10H2,2H3/t14-,15-/m0/s1
InChIKeyDDCKBZJUAXALAL-GJZGRUSLSA-N
MW354.36 g/mol
LogP1.51
Rot. Bonds5

About methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate

methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate (PubChem CID 11078731) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate
PubChem CID11078731
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate
SMILESC=CC[C@@H](C(=O)N1C=CC[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O5/c1-3-7-14(18(24)20-11-6-10-15(20)19(25)26-2)21-16(22)12-8-4-5-9-13(12)17(21)23/h3-6,8-9,11,14-15H,1,7,10H2,2H3/t14-,15-/m0/s1
InChIKeyDDCKBZJUAXALAL-GJZGRUSLSA-N
XLogP1.51
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate (CID 11078731) is methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate is C=CC[C@@H](C(=O)N1C=CC[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is DDCKBZJUAXALAL-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-3-7-14(18(24)20-11-6-10-15(20)19(25)26-2)21-16(22)12-8-4-5-9-13(12)17(21)23/h3-6,8-9,11,14-15H,1,7,10H2,2H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate?
methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 11078731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).