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

C24H28N2O8 — CID 29093498

IUPAC3-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
SMILESCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C
InChIInChI=1S/C24H28N2O8/c1-7-32-20(28)18-19(25)26(12-16(27)31-6)15-11-9-8-10-14(15)24(18)17(13(2)33-22(24)30)21(29)34-23(3,4)5/h8-11H,7,12,25H2,1-6H3/t24-/m1/s1
InChIKeyHZCXZRZWZQPACI-XMMPIXPASA-N
MW472.49 g/mol
LogP1.82
Rot. Bonds5

About 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

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 (PubChem CID 29093498) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID29093498
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name3-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
SMILESCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C
InChIInChI=1S/C24H28N2O8/c1-7-32-20(28)18-19(25)26(12-16(27)31-6)15-11-9-8-10-14(15)24(18)17(13(2)33-22(24)30)21(29)34-23(3,4)5/h8-11H,7,12,25H2,1-6H3/t24-/m1/s1
InChIKeyHZCXZRZWZQPACI-XMMPIXPASA-N
XLogP1.82
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060974
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
3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29064578
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
diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093716
ethyl 6'-amino-5'-cyano-2'-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273129
3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060880
methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
CID 17060878
3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3609744
3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29056137
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HZCXZRZWZQPACI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28N2O8/c1-7-32-20(28)18-19(25)26(12-16(27)31-6)15-11-9-8-10-14(15)24(18)17(13(2)33-22(24)30)21(29)34-23(3,4)5/h8-11H,7,12,25H2,1-6H3/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.49 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29093498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).