methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

C18H15ClN2O7 — CID 1239534

IUPACmethyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@H](c2ccc3c(c2Cl)OCO3)C(C#N)=C(N)O1
InChIInChI=1S/C18H15ClN2O7/c1-24-12(22)5-11-14(18(23)25-2)13(9(6-20)17(21)28-11)8-3-4-10-16(15(8)19)27-7-26-10/h3-4,13H,5,7,21H2,1-2H3/t13-/m1/s1
InChIKeyPCTANOUGUNMRIG-CYBMUJFWSA-N
MW406.78 g/mol
LogP1.87
Rot. Bonds4

About methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 1239534) has the molecular formula C18H15ClN2O7 and a molecular weight of 406.78 g/mol. Its IUPAC name is methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
PubChem CID1239534
Molecular FormulaC18H15ClN2O7
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Namemethyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@H](c2ccc3c(c2Cl)OCO3)C(C#N)=C(N)O1
InChIInChI=1S/C18H15ClN2O7/c1-24-12(22)5-11-14(18(23)25-2)13(9(6-20)17(21)28-11)8-3-4-10-16(15(8)19)27-7-26-10/h3-4,13H,5,7,21H2,1-2H3/t13-/m1/s1
InChIKeyPCTANOUGUNMRIG-CYBMUJFWSA-N
XLogP1.87
TPSA130.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 4203159
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
methyl (4R)-6-amino-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1474826
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 152896032
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl 6-amino-4-[3-[N-carbamoyl-3-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 165390457
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 147307953
ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 6958732
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 1239534) is methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)[C@H](c2ccc3c(c2Cl)OCO3)C(C#N)=C(N)O1.
What is the InChIKey of methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is PCTANOUGUNMRIG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15ClN2O7/c1-24-12(22)5-11-14(18(23)25-2)13(9(6-20)17(21)28-11)8-3-4-10-16(15(8)19)27-7-26-10/h3-4,13H,5,7,21H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 406.78 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 1239534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).