methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C22H17ClN2O5 — CID 92848298

IUPACmethyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H17ClN2O5/c1-12-18(22(27)28-2)19(15(11-24)20(25)29-12)14-8-4-6-10-17(14)30-21(26)13-7-3-5-9-16(13)23/h3-10,19H,25H2,1-2H3/t19-/m1/s1
InChIKeyYQFXDTMNKDKYQV-LJQANCHMSA-N
MW424.84 g/mol
LogP3.81
Rot. Bonds4

About methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 92848298) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID92848298
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Namemethyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H17ClN2O5/c1-12-18(22(27)28-2)19(15(11-24)20(25)29-12)14-8-4-6-10-17(14)30-21(26)13-7-3-5-9-16(13)23/h3-10,19H,25H2,1-2H3/t19-/m1/s1
InChIKeyYQFXDTMNKDKYQV-LJQANCHMSA-N
XLogP3.81
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate
CID 92848222
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391856
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 4203159
methyl (4S)-6-amino-4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 995715
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
methyl 6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4308090

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 92848298) is methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YQFXDTMNKDKYQV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-12-18(22(27)28-2)19(15(11-24)20(25)29-12)14-8-4-6-10-17(14)30-21(26)13-7-3-5-9-16(13)23/h3-10,19H,25H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 424.84 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 92848298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).