ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate

C18H16ClNO5 — CID 1110061

IUPACethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H16ClNO5/c1-3-23-17(21)15-13(10-6-4-5-7-11(10)19)14-12(25-16(15)20)8-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3/t13-/m1/s1
InChIKeyBTPILFQREXYLPY-CYBMUJFWSA-N
MW361.78 g/mol
LogP2.86
Rot. Bonds3

About ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate

ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate (PubChem CID 1110061) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
PubChem CID1110061
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Nameethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H16ClNO5/c1-3-23-17(21)15-13(10-6-4-5-7-11(10)19)14-12(25-16(15)20)8-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3/t13-/m1/s1
InChIKeyBTPILFQREXYLPY-CYBMUJFWSA-N
XLogP2.86
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate with MolForge

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Related Compounds

methyl (4R)-2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 1286820
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 3585307
benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 40810178
ethyl 2-amino-4-(2-chlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 23475797
ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943951
methyl 2-amino-4-(2-chlorophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 23475527
methyl 2-amino-4-(2-chlorophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 16833129
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3712689
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate (CID 1110061) is ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The InChIKey is BTPILFQREXYLPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-3-23-17(21)15-13(10-6-4-5-7-11(10)19)14-12(25-16(15)20)8-9(2)24-18(14)22/h4-8,13H,3,20H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate has a molecular weight of 361.78 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate is sourced from PubChem (CID 1110061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).