ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C17H15ClN2O5 — CID 6958732

IUPACethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H15ClN2O5/c1-3-22-17(21)14-8(2)25-16(20)10(6-19)15(14)9-4-12-13(5-11(9)18)24-7-23-12/h4-5,15H,3,7,20H2,1-2H3/t15-/m0/s1
InChIKeyVQTVRGXYSNHFQE-HNNXBMFYSA-N
MW362.77 g/mol
LogP2.71
Rot. Bonds3

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

ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 6958732) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID6958732
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Nameethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H15ClN2O5/c1-3-22-17(21)14-8(2)25-16(20)10(6-19)15(14)9-4-12-13(5-11(9)18)24-7-23-12/h4-5,15H,3,7,20H2,1-2H3/t15-/m0/s1
InChIKeyVQTVRGXYSNHFQE-HNNXBMFYSA-N
XLogP2.71
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392178
ethyl 6-amino-4-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391135
tert-butyl 6-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 23800613
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391321
ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392325
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 6958732) is ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is VQTVRGXYSNHFQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-3-22-17(21)14-8(2)25-16(20)10(6-19)15(14)9-4-12-13(5-11(9)18)24-7-23-12/h4-5,15H,3,7,20H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 362.77 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 6958732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).