ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C18H15ClN2O8 — CID 98155512

IUPACethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(8-3-4-11(21(25)26)10(19)5-8)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3/t13-/m1/s1
InChIKeySMQUSCMMZDEUGJ-CYBMUJFWSA-N
MW422.78 g/mol
LogP1.95
Rot. Bonds5

About ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 98155512) has the molecular formula C18H15ClN2O8 and a molecular weight of 422.78 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID98155512
Molecular FormulaC18H15ClN2O8
Molecular Weight422.78 g/mol
Exact Mass422.05
IUPAC Nameethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(8-3-4-11(21(25)26)10(19)5-8)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3/t13-/m1/s1
InChIKeySMQUSCMMZDEUGJ-CYBMUJFWSA-N
XLogP1.95
TPSA155.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.78
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 42583874
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 11838599
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 26435442
2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 3653015
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 40810284
methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 4915712
benzyl (4S)-2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 41029472
2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 122202223
(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 98155435
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
CID 139068029
methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163136325

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 98155512) is ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is SMQUSCMMZDEUGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(8-3-4-11(21(25)26)10(19)5-8)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 422.78 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 98155512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).