tert-butyl 3-chloroindolizine-1-carboxylate

C13H14ClNO2 — CID 141195530

IUPACtert-butyl 3-chloroindolizine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)n2ccccc12
InChIInChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)9-8-11(14)15-7-5-4-6-10(9)15/h4-8H,1-3H3
InChIKeyPQCZXWUYDLKWTP-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.55
Rot. Bonds1

About tert-butyl 3-chloroindolizine-1-carboxylate

tert-butyl 3-chloroindolizine-1-carboxylate (PubChem CID 141195530) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is tert-butyl 3-chloroindolizine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloroindolizine-1-carboxylate
PubChem CID141195530
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Nametert-butyl 3-chloroindolizine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)n2ccccc12
InChIInChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)9-8-11(14)15-7-5-4-6-10(9)15/h4-8H,1-3H3
InChIKeyPQCZXWUYDLKWTP-UHFFFAOYSA-N
XLogP3.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloroindolizine-1-carboxylate?
The IUPAC name of tert-butyl 3-chloroindolizine-1-carboxylate (CID 141195530) is tert-butyl 3-chloroindolizine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-chloroindolizine-1-carboxylate?
The canonical SMILES for tert-butyl 3-chloroindolizine-1-carboxylate is CC(C)(C)OC(=O)c1cc(Cl)n2ccccc12.
What is the InChIKey of tert-butyl 3-chloroindolizine-1-carboxylate?
The InChIKey is PQCZXWUYDLKWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)9-8-11(14)15-7-5-4-6-10(9)15/h4-8H,1-3H3.
What are the key properties of tert-butyl 3-chloroindolizine-1-carboxylate?
tert-butyl 3-chloroindolizine-1-carboxylate has a molecular weight of 251.71 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloroindolizine-1-carboxylate is sourced from PubChem (CID 141195530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).