methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C18H19NO5 — CID 679293

IUPACmethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H19NO5/c1-22-11-8-6-10(7-9-11)14-15-12(20)4-3-5-13(15)24-17(19)16(14)18(21)23-2/h6-9,14H,3-5,19H2,1-2H3/t14-/m0/s1
InChIKeyDBZWFUBFIZTYHI-AWEZNQCLSA-N
MW329.35 g/mol
LogP2.16
Rot. Bonds3

About methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 679293) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID679293
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H19NO5/c1-22-11-8-6-10(7-9-11)14-15-12(20)4-3-5-13(15)24-17(19)16(14)18(21)23-2/h6-9,14H,3-5,19H2,1-2H3/t14-/m0/s1
InChIKeyDBZWFUBFIZTYHI-AWEZNQCLSA-N
XLogP2.16
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
methyl (4S)-2-amino-5-oxo-4-(4-prop-2-ynoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 41005896
methyl (4S)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126134789
methyl (4S)-2-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126139129
methyl (4R)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130758
methyl (4S)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130755
methyl (4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 947403
2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 5208246
propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 7242368
(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
CID 1089612

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 679293) is methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is DBZWFUBFIZTYHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO5/c1-22-11-8-6-10(7-9-11)14-15-12(20)4-3-5-13(15)24-17(19)16(14)18(21)23-2/h6-9,14H,3-5,19H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.16, 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-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 679293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).