ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate

C22H21ClN2O4 — CID 8613933

IUPACethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(=O)Nc2ccccc2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2O4/c1-3-28-22(27)19-18(14-8-7-9-15(23)12-14)17(13(2)29-20(19)24)21(26)25-16-10-5-4-6-11-16/h4-12,18H,3,24H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyNBIYSNWQXPDJFI-SFHVURJKSA-N
MW412.87 g/mol
LogP4.10
Rot. Bonds5

About ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate

ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate (PubChem CID 8613933) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate
PubChem CID8613933
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Nameethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(=O)Nc2ccccc2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2O4/c1-3-28-22(27)19-18(14-8-7-9-15(23)12-14)17(13(2)29-20(19)24)21(26)25-16-10-5-4-6-11-16/h4-12,18H,3,24H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyNBIYSNWQXPDJFI-SFHVURJKSA-N
XLogP4.10
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-2-amino-6-methyl-4-(3-methylphenyl)-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate
CID 8613952
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1049916
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate (CID 8613933) is ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(=O)Nc2ccccc2)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate?
The InChIKey is NBIYSNWQXPDJFI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-3-28-22(27)19-18(14-8-7-9-15(23)12-14)17(13(2)29-20(19)24)21(26)25-16-10-5-4-6-11-16/h4-12,18H,3,24H2,1-2H3,(H,25,26)/t18-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate?
ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 8613933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).