tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate

C24H27N3O4 — CID 122639592

IUPACtert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(-c2ccccc2)c2c1C(=O)NC2
InChIInChI=1S/C24H27N3O4/c1-24(2,3)31-23(30)27-13-7-10-19(27)21(28)26-18-12-11-16(15-8-5-4-6-9-15)17-14-25-22(29)20(17)18/h4-6,8-9,11-12,19H,7,10,13-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyBOSQYKXOBRAOOP-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 122639592) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID122639592
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nametert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(-c2ccccc2)c2c1C(=O)NC2
InChIInChI=1S/C24H27N3O4/c1-24(2,3)31-23(30)27-13-7-10-19(27)21(28)26-18-12-11-16(15-8-5-4-6-9-15)17-14-25-22(29)20(17)18/h4-6,8-9,11-12,19H,7,10,13-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyBOSQYKXOBRAOOP-UHFFFAOYSA-N
XLogP3.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 122639592) is tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(-c2ccccc2)c2c1C(=O)NC2.
What is the InChIKey of tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BOSQYKXOBRAOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(2,3)31-23(30)27-13-7-10-19(27)21(28)26-18-12-11-16(15-8-5-4-6-9-15)17-14-25-22(29)20(17)18/h4-6,8-9,11-12,19H,7,10,13-14H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122639592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).