tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate

C23H26N4O3 — CID 117073950

IUPACtert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccccc2)C1
InChIInChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)27-13-18(15-7-5-4-6-8-15)19(14-27)21(28)25-17-9-10-20-16(11-17)12-24-26-20/h4-12,18-19H,13-14H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyDFLBTKIJMOTKLY-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate

tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 117073950) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
PubChem CID117073950
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nametert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccccc2)C1
InChIInChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)27-13-18(15-7-5-4-6-8-15)19(14-27)21(28)25-17-9-10-20-16(11-17)12-24-26-20/h4-12,18-19H,13-14H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyDFLBTKIJMOTKLY-UHFFFAOYSA-N
XLogP4.15
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate (CID 117073950) is tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is DFLBTKIJMOTKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)27-13-18(15-7-5-4-6-8-15)19(14-27)21(28)25-17-9-10-20-16(11-17)12-24-26-20/h4-12,18-19H,13-14H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate?
tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 117073950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).