3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate

C20H21BrN2O6 — CID 29093696

IUPAC3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)[C@@]12C(C(=O)OC(C)C)=C(N)Nc1ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O6/c1-5-27-17(24)14-10(4)29-19(26)20(14)12-8-11(21)6-7-13(12)23-16(22)15(20)18(25)28-9(2)3/h6-9,23H,5,22H2,1-4H3/t20-/m1/s1
InChIKeyQICFUHXEIWCSSQ-HXUWFJFHSA-N
MW465.30 g/mol
LogP2.63
Rot. Bonds4

About 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate

3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (PubChem CID 29093696) has the molecular formula C20H21BrN2O6 and a molecular weight of 465.30 g/mol. Its IUPAC name is 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
PubChem CID29093696
Molecular FormulaC20H21BrN2O6
Molecular Weight465.30 g/mol
Exact Mass464.06
IUPAC Name3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)[C@@]12C(C(=O)OC(C)C)=C(N)Nc1ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O6/c1-5-27-17(24)14-10(4)29-19(26)20(14)12-8-11(21)6-7-13(12)23-16(22)15(20)18(25)28-9(2)3/h6-9,23H,5,22H2,1-4H3/t20-/m1/s1
InChIKeyQICFUHXEIWCSSQ-HXUWFJFHSA-N
XLogP2.63
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060785
3-O-(2-methoxyethyl) 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060919
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
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
5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3799123
3-O'-tert-butyl 5-O'-propan-2-yl (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1388187
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'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 2030158
ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009
3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3824147
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

Frequently Asked Questions

What is the IUPAC name of 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The IUPAC name of 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (CID 29093696) is 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The canonical SMILES for 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is CCOC(=O)C1=C(C)OC(=O)[C@@]12C(C(=O)OC(C)C)=C(N)Nc1ccc(Br)cc12.
What is the InChIKey of 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The InChIKey is QICFUHXEIWCSSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21BrN2O6/c1-5-27-17(24)14-10(4)29-19(26)20(14)12-8-11(21)6-7-13(12)23-16(22)15(20)18(25)28-9(2)3/h6-9,23H,5,22H2,1-4H3/t20-/m1/s1.
What are the key properties of 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate has a molecular weight of 465.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is sourced from PubChem (CID 29093696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).