tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C30H31N3O6 — CID 168938744

IUPACtert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H31N3O6/c1-30(2,3)39-29(37)32-17-20-15-31(16-21(20)18-32)22-11-12-23(28(36)38-4)19(14-22)8-7-13-33-26(34)24-9-5-6-10-25(24)27(33)35/h5-6,9-12,14,20-21H,13,15-18H2,1-4H3
InChIKeySOYKLQQHZQYMLY-UHFFFAOYSA-N
MW529.59 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 168938744) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID168938744
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Nametert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H31N3O6/c1-30(2,3)39-29(37)32-17-20-15-31(16-21(20)18-32)22-11-12-23(28(36)38-4)19(14-22)8-7-13-33-26(34)24-9-5-6-10-25(24)27(33)35/h5-6,9-12,14,20-21H,13,15-18H2,1-4H3
InChIKeySOYKLQQHZQYMLY-UHFFFAOYSA-N
XLogP3.42
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168938801
methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938521
methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938787
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938662
methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 174079095
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168992399
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 2-[7-[(2-methylpropan-2-yl)oxy]-9-oxofluoren-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 57439873
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 167401121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 168938744) is tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COC(=O)c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)cc1C#CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is SOYKLQQHZQYMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-30(2,3)39-29(37)32-17-20-15-31(16-21(20)18-32)22-11-12-23(28(36)38-4)19(14-22)8-7-13-33-26(34)24-9-5-6-10-25(24)27(33)35/h5-6,9-12,14,20-21H,13,15-18H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 168938744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).