diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

C22H24N2O6 — CID 29093716

IUPACdiethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
SMILESC=CCN1C(N)=C(C(=O)OCC)[C@@]2(C(=O)OC(C)=C2C(=O)OCC)c2ccccc21
InChIInChI=1S/C22H24N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(17(18(24)23)20(26)29-7-3)16(19(25)28-6-2)13(4)30-21(22)27/h5,8-11H,1,6-7,12,23H2,2-4H3/t22-/m1/s1
InChIKeyFKCTVUAEHDRLAM-JOCHJYFZSA-N
MW412.44 g/mol
LogP2.06
Rot. Bonds6

About diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (PubChem CID 29093716) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
PubChem CID29093716
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namediethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
SMILESC=CCN1C(N)=C(C(=O)OCC)[C@@]2(C(=O)OC(C)=C2C(=O)OCC)c2ccccc21
InChIInChI=1S/C22H24N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(17(18(24)23)20(26)29-7-3)16(19(25)28-6-2)13(4)30-21(22)27/h5,8-11H,1,6-7,12,23H2,2-4H3/t22-/m1/s1
InChIKeyFKCTVUAEHDRLAM-JOCHJYFZSA-N
XLogP2.06
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847
3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093705
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215541
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215521
ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate
CID 29093546
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-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060974
3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060880
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
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
methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
CID 17060824
diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 28697831

Frequently Asked Questions

What is the IUPAC name of diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The IUPAC name of diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (CID 29093716) is diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.
What is the SMILES notation for diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The canonical SMILES for diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is C=CCN1C(N)=C(C(=O)OCC)[C@@]2(C(=O)OC(C)=C2C(=O)OCC)c2ccccc21.
What is the InChIKey of diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The InChIKey is FKCTVUAEHDRLAM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(17(18(24)23)20(26)29-7-3)16(19(25)28-6-2)13(4)30-21(22)27/h5,8-11H,1,6-7,12,23H2,2-4H3/t22-/m1/s1.
What are the key properties of diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate has a molecular weight of 412.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is sourced from PubChem (CID 29093716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).