tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate

C30H35N3O7 — CID 148582001

IUPACtert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OCCN3C(=O)CCC3=O)cc2)C1
InChIInChI=1S/C30H35N3O7/c1-30(2,3)40-29(37)32-16-21(18-39-23-9-6-20-15-31-28(36)24(20)14-23)25(17-32)19-4-7-22(8-5-19)38-13-12-33-26(34)10-11-27(33)35/h4-9,14,21,25H,10-13,15-18H2,1-3H3,(H,31,36)/t21-,25+/m1/s1
InChIKeyMYXPATZJKPRKBI-BWKNWUBXSA-N
MW549.62 g/mol
LogP3.49
Rot. Bonds8

About tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 148582001) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID148582001
Molecular FormulaC30H35N3O7
Molecular Weight549.62 g/mol
Exact Mass549.25
IUPAC Nametert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OCCN3C(=O)CCC3=O)cc2)C1
InChIInChI=1S/C30H35N3O7/c1-30(2,3)40-29(37)32-16-21(18-39-23-9-6-20-15-31-28(36)24(20)14-23)25(17-32)19-4-7-22(8-5-19)38-13-12-33-26(34)10-11-27(33)35/h4-9,14,21,25H,10-13,15-18H2,1-3H3,(H,31,36)/t21-,25+/m1/s1
InChIKeyMYXPATZJKPRKBI-BWKNWUBXSA-N
XLogP3.49
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 148582001) is tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OCCN3C(=O)CCC3=O)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is MYXPATZJKPRKBI-BWKNWUBXSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-30(2,3)40-29(37)32-16-21(18-39-23-9-6-20-15-31-28(36)24(20)14-23)25(17-32)19-4-7-22(8-5-19)38-13-12-33-26(34)10-11-27(33)35/h4-9,14,21,25H,10-13,15-18H2,1-3H3,(H,31,36)/t21-,25+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 549.62 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 148582001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).