3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

C22H26N2O6 — CID 17060974

IUPAC3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(C)c2ccccc2C12C(=O)OC(C)=C2C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O6/c1-7-28-18(25)16-17(23)24(6)14-11-9-8-10-13(14)22(16)15(12(2)29-20(22)27)19(26)30-21(3,4)5/h8-11H,7,23H2,1-6H3
InChIKeyBIZKDYWPMLGKJY-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.28
Rot. Bonds3

About 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (PubChem CID 17060974) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
PubChem CID17060974
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(C)c2ccccc2C12C(=O)OC(C)=C2C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O6/c1-7-28-18(25)16-17(23)24(6)14-11-9-8-10-13(14)22(16)15(12(2)29-20(22)27)19(26)30-21(3,4)5/h8-11H,7,23H2,1-6H3
InChIKeyBIZKDYWPMLGKJY-UHFFFAOYSA-N
XLogP2.28
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (CID 17060974) is 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is CCOC(=O)C1=C(N)N(C)c2ccccc2C12C(=O)OC(C)=C2C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The InChIKey is BIZKDYWPMLGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-7-28-18(25)16-17(23)24(6)14-11-9-8-10-13(14)22(16)15(12(2)29-20(22)27)19(26)30-21(3,4)5/h8-11H,7,23H2,1-6H3.
What are the key properties of 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is sourced from PubChem (CID 17060974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).