tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C24H29NO6 — CID 1089689

IUPACtert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)OC(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C24H29NO6/c1-23(2,3)31-22(28)19-17(13-7-9-14(10-8-13)21(27)29-6)18-15(26)11-24(4,5)12-16(18)30-20(19)25/h7-10,17H,11-12,25H2,1-6H3/t17-/m1/s1
InChIKeyHJIIOBASMSTLIN-QGZVFWFLSA-N
MW427.50 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 1089689) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID1089689
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Nametert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)OC(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C24H29NO6/c1-23(2,3)31-22(28)19-17(13-7-9-14(10-8-13)21(27)29-6)18-15(26)11-24(4,5)12-16(18)30-20(19)25/h7-10,17H,11-12,25H2,1-6H3/t17-/m1/s1
InChIKeyHJIIOBASMSTLIN-QGZVFWFLSA-N
XLogP3.74
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120
2-methoxyethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3728052
2-methoxyethyl 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3156353
methyl 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2892657
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
methyl 2-amino-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 3535428
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
ethyl (4S)-2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 7037141

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 1089689) is tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)c1ccc([C@H]2C(C(=O)OC(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is HJIIOBASMSTLIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29NO6/c1-23(2,3)31-22(28)19-17(13-7-9-14(10-8-13)21(27)29-6)18-15(26)11-24(4,5)12-16(18)30-20(19)25/h7-10,17H,11-12,25H2,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 1089689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).