tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate

C26H25NO2 — CID 138982924

IUPACtert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccccc2)c(Cc2ccccc2)n2ccccc12
InChIInChI=1S/C26H25NO2/c1-26(2,3)29-25(28)24-21-16-10-11-17-27(21)22(18-19-12-6-4-7-13-19)23(24)20-14-8-5-9-15-20/h4-17H,18H2,1-3H3
InChIKeyCKBXHSHNBGRUAL-UHFFFAOYSA-N
MW383.49 g/mol
LogP6.15
Rot. Bonds4

About tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate

tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate (PubChem CID 138982924) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate
PubChem CID138982924
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Nametert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccccc2)c(Cc2ccccc2)n2ccccc12
InChIInChI=1S/C26H25NO2/c1-26(2,3)29-25(28)24-21-16-10-11-17-27(21)22(18-19-12-6-4-7-13-19)23(24)20-14-8-5-9-15-20/h4-17H,18H2,1-3H3
InChIKeyCKBXHSHNBGRUAL-UHFFFAOYSA-N
XLogP6.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate (CID 138982924) is tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate is CC(C)(C)OC(=O)c1c(-c2ccccc2)c(Cc2ccccc2)n2ccccc12.
What is the InChIKey of tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate?
The InChIKey is CKBXHSHNBGRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-26(2,3)29-25(28)24-21-16-10-11-17-27(21)22(18-19-12-6-4-7-13-19)23(24)20-14-8-5-9-15-20/h4-17H,18H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate?
tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-2-phenylindolizine-1-carboxylate is sourced from PubChem (CID 138982924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).