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

C19H21NO5 — CID 6943950

IUPACethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H21NO5/c1-3-24-19(22)17-15(11-7-9-12(23-2)10-8-11)16-13(21)5-4-6-14(16)25-18(17)20/h7-10,15H,3-6,20H2,1-2H3/t15-/m0/s1
InChIKeyKJGIPYPNUBCCTL-HNNXBMFYSA-N
MW343.38 g/mol
LogP2.55
Rot. Bonds4

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

ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 6943950) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID6943950
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Nameethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H21NO5/c1-3-24-19(22)17-15(11-7-9-12(23-2)10-8-11)16-13(21)5-4-6-14(16)25-18(17)20/h7-10,15H,3-6,20H2,1-2H3/t15-/m0/s1
InChIKeyKJGIPYPNUBCCTL-HNNXBMFYSA-N
XLogP2.55
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
ethyl (4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 985592
ethyl (4S)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1019693
ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1045965
2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 5208246
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
ethyl (4S)-2-amino-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 789837
ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6541467
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-5-oxo-4-(4-prop-2-ynoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 41005896
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 6943950) is ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is KJGIPYPNUBCCTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-3-24-19(22)17-15(11-7-9-12(23-2)10-8-11)16-13(21)5-4-6-14(16)25-18(17)20/h7-10,15H,3-6,20H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 6943950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).