methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C17H13F2NO6 — CID 7357224

IUPACmethyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C17H13F2NO6/c1-24-17(23)13-12(9-3-2-7(18)4-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3/t12-/m1/s1
InChIKeyJYPBNFSJNRBPRB-GFCCVEGCSA-N
MW365.29 g/mol
LogP1.28
Rot. Bonds3

About methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 7357224) has the molecular formula C17H13F2NO6 and a molecular weight of 365.29 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID7357224
Molecular FormulaC17H13F2NO6
Molecular Weight365.29 g/mol
Exact Mass365.07
IUPAC Namemethyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C17H13F2NO6/c1-24-17(23)13-12(9-3-2-7(18)4-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3/t12-/m1/s1
InChIKeyJYPBNFSJNRBPRB-GFCCVEGCSA-N
XLogP1.28
TPSA111.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 4915712
methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163136325
2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 3653015
2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 40810284
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 11838599
propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163157262
2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 42647867
ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1002261
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1004652
(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 7353381
(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 98155435

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 7357224) is methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is JYPBNFSJNRBPRB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H13F2NO6/c1-24-17(23)13-12(9-3-2-7(18)4-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3/t12-/m1/s1.
What are the key properties of methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 365.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 7357224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).