methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate

C16H14Cl2N2O3 — CID 7123408

IUPACmethyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(Cl)cc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C16H14Cl2N2O3/c1-3-12-14(16(21)22-2)13(10(7-19)15(20)23-12)9-5-4-8(17)6-11(9)18/h4-6,13H,3,20H2,1-2H3/t13-/m1/s1
InChIKeyAUICQMWHJGHRSO-CYBMUJFWSA-N
MW353.21 g/mol
LogP3.64
Rot. Bonds3

About methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate

methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 7123408) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
PubChem CID7123408
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Namemethyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(Cl)cc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C16H14Cl2N2O3/c1-3-12-14(16(21)22-2)13(10(7-19)15(20)23-12)9-5-4-8(17)6-11(9)18/h4-6,13H,3,20H2,1-2H3/t13-/m1/s1
InChIKeyAUICQMWHJGHRSO-CYBMUJFWSA-N
XLogP3.64
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 4203159
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177
ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1050870
methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1036497
methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 829231
methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 152896032

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate (CID 7123408) is methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccc(Cl)cc2Cl)C(C#N)=C(N)O1.
What is the InChIKey of methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is AUICQMWHJGHRSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-3-12-14(16(21)22-2)13(10(7-19)15(20)23-12)9-5-4-8(17)6-11(9)18/h4-6,13H,3,20H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7123408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).