tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate

C15H17ClN2O4 — CID 87094814

IUPACtert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)OC(=O)c1cnc(Cl)cc12
InChIInChI=1S/C15H17ClN2O4/c1-14(2,3)22-13(20)18-5-4-15(8-18)10-6-11(16)17-7-9(10)12(19)21-15/h6-7H,4-5,8H2,1-3H3
InChIKeyMLNWJJZUEFWYMX-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.74
Rot. Bonds

About tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate

tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate (PubChem CID 87094814) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate
PubChem CID87094814
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Nametert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)OC(=O)c1cnc(Cl)cc12
InChIInChI=1S/C15H17ClN2O4/c1-14(2,3)22-13(20)18-5-4-15(8-18)10-6-11(16)17-7-9(10)12(19)21-15/h6-7H,4-5,8H2,1-3H3
InChIKeyMLNWJJZUEFWYMX-UHFFFAOYSA-N
XLogP2.74
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate (CID 87094814) is tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)OC(=O)c1cnc(Cl)cc12.
What is the InChIKey of tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is MLNWJJZUEFWYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-14(2,3)22-13(20)18-5-4-15(8-18)10-6-11(16)17-7-9(10)12(19)21-15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 324.76 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 87094814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).