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

C23H28N2O6 — CID 17060949

IUPAC3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)Nc2ccccc2C12C(=O)OC(C)=C2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O6/c1-6-7-12-29-19(26)17-18(24)25-15-11-9-8-10-14(15)23(17)16(13(2)30-21(23)28)20(27)31-22(3,4)5/h8-11,25H,6-7,12,24H2,1-5H3
InChIKeyYWDMDQJBIZBCCK-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.04
Rot. Bonds5

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

3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (PubChem CID 17060949) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
PubChem CID17060949
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)Nc2ccccc2C12C(=O)OC(C)=C2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O6/c1-6-7-12-29-19(26)17-18(24)25-15-11-9-8-10-14(15)23(17)16(13(2)30-21(23)28)20(27)31-22(3,4)5/h8-11,25H,6-7,12,24H2,1-5H3
InChIKeyYWDMDQJBIZBCCK-UHFFFAOYSA-N
XLogP3.04
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate with MolForge

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Related Compounds

3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29064736
3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29093687
3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29056170
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
5-O'-tert-butyl 3-O'-ethyl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1246073
butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate
CID 17060954
3-O'-methyl 3-O-propan-2-yl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29056147
3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7350997
3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060974
3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093498
3-O'-(2-methoxyethyl) 3-O-methyl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29056050
3-O'-butyl 3-O-propan-2-yl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060961

Frequently Asked Questions

What is the IUPAC name of 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The IUPAC name of 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (CID 17060949) is 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The canonical SMILES for 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is CCCCOC(=O)C1=C(N)Nc2ccccc2C12C(=O)OC(C)=C2C(=O)OC(C)(C)C.
What is the InChIKey of 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The InChIKey is YWDMDQJBIZBCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-6-7-12-29-19(26)17-18(24)25-15-11-9-8-10-14(15)23(17)16(13(2)30-21(23)28)20(27)31-22(3,4)5/h8-11,25H,6-7,12,24H2,1-5H3.
What are the key properties of 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is sourced from PubChem (CID 17060949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).