3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate

C20H20N2O6 — CID 29093687

IUPAC3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)OC(=O)[C@@]12C(C(=O)OCC)=C(N)Nc1ccccc12
InChIInChI=1S/C20H20N2O6/c1-4-10-27-17(23)14-11(3)28-19(25)20(14)12-8-6-7-9-13(12)22-16(21)15(20)18(24)26-5-2/h4,6-9,22H,1,5,10,21H2,2-3H3/t20-/m1/s1
InChIKeyVISSMONOQUEEQJ-HXUWFJFHSA-N
MW384.39 g/mol
LogP1.64
Rot. Bonds5

About 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate

3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (PubChem CID 29093687) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
PubChem CID29093687
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)OC(=O)[C@@]12C(C(=O)OCC)=C(N)Nc1ccccc12
InChIInChI=1S/C20H20N2O6/c1-4-10-27-17(23)14-11(3)28-19(25)20(14)12-8-6-7-9-13(12)22-16(21)15(20)18(24)26-5-2/h4,6-9,22H,1,5,10,21H2,2-3H3/t20-/m1/s1
InChIKeyVISSMONOQUEEQJ-HXUWFJFHSA-N
XLogP1.64
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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'-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'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29064736
3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060949
5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3417705
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
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
diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093716
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
5-O'-tert-butyl 3-O'-ethyl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1246073
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 6579444

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The IUPAC name of 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) is 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is C=CCOC(=O)C1=C(C)OC(=O)[C@@]12C(C(=O)OCC)=C(N)Nc1ccccc12.
What is the InChIKey of 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The InChIKey is VISSMONOQUEEQJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-4-10-27-17(23)14-11(3)28-19(25)20(14)12-8-6-7-9-13(12)22-16(21)15(20)18(24)26-5-2/h4,6-9,22H,1,5,10,21H2,2-3H3/t20-/m1/s1.
What are the key properties of 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate has a molecular weight of 384.39 g/mol, XLogP of 1.64, 5 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'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is sourced from PubChem (CID 29093687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).