methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C20H23NO5 — CID 1010522

IUPACmethyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C20H23NO5/c1-20(2)9-13(22)16-14(10-20)26-18(21)17(19(23)25-4)15(16)11-6-5-7-12(8-11)24-3/h5-8,15H,9-10,21H2,1-4H3/t15-/m0/s1
InChIKeyKUAAHTJIQGUODS-HNNXBMFYSA-N
MW357.41 g/mol
LogP2.80
Rot. Bonds3

About methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 1010522) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID1010522
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C20H23NO5/c1-20(2)9-13(22)16-14(10-20)26-18(21)17(19(23)25-4)15(16)11-6-5-7-12(8-11)24-3/h5-8,15H,9-10,21H2,1-4H3/t15-/m0/s1
InChIKeyKUAAHTJIQGUODS-HNNXBMFYSA-N
XLogP2.80
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236241
methyl 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2892657
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-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
propan-2-yl (4S)-2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236239
methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 141447253
methyl 2-amino-4-(5-bromo-2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3909542
tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1089689
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453
ethyl (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 8613994
propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1004649

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 1010522) is methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1.
What is the InChIKey of methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is KUAAHTJIQGUODS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-20(2)9-13(22)16-14(10-20)26-18(21)17(19(23)25-4)15(16)11-6-5-7-12(8-11)24-3/h5-8,15H,9-10,21H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 1010522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).