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

C15H17ClN2O4 — CID 91405643

IUPAC4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
SMILESCC(C)(C)c1nc(Cl)cc2c1C(=O)OC21CCN(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O4/c1-14(2,3)11-10-8(6-9(16)17-11)15(22-12(10)19)4-5-18(7-15)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21)
InChIKeyDIMUISHRTQLJRG-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.78
Rot. Bonds

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

4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 91405643) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID91405643
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
SMILESCC(C)(C)c1nc(Cl)cc2c1C(=O)OC21CCN(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O4/c1-14(2,3)11-10-8(6-9(16)17-11)15(22-12(10)19)4-5-18(7-15)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21)
InChIKeyDIMUISHRTQLJRG-UHFFFAOYSA-N
XLogP2.78
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 168292960
4-Tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
CID 90810855
(1R)-1'-[2-(4-chlorophenyl)-2-methylpropanoyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 11545200
1'-[2-(4-Chlorophenyl)-2-methylpropanoyl]-3H-spiro[furo[3,4-c]pyridine-1,3'-pyrrolidin]-3-one
CID 11624899
Tert-butyl 3-chloro-3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
CID 44234883
Tert-butyl 3-chloro-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
CID 44234884
1'-[1-(4-Chlorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661903
1'-[1-(2-Chlorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662107
Tert-butyl 6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate
CID 87094814
6-Chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 87094834
2-Chloro-1'-(oxetan-3-yl)spiro[furo[3,4-b]pyridine-7,4'-piperidine]-5-one
CID 118939921
6-Chloro-1'-methylspiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 118941367

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid (CID 91405643) is 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid is CC(C)(C)c1nc(Cl)cc2c1C(=O)OC21CCN(C(=O)O)C1.
What is the InChIKey of 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is DIMUISHRTQLJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-14(2,3)11-10-8(6-9(16)17-11)15(22-12(10)19)4-5-18(7-15)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21).
What are the key properties of 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 324.76 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 91405643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).