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

C18H18N2O5 — CID 7125406

IUPACpropan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIInChI=1S/C18H18N2O5/c1-9(2)24-18(21)15-10(3)25-17(20)12(7-19)16(15)11-4-5-13-14(6-11)23-8-22-13/h4-6,9,16H,8,20H2,1-3H3/t16-/m1/s1
InChIKeyFZFCOEVMRVXVLR-MRXNPFEDSA-N
MW342.35 g/mol
LogP2.45
Rot. Bonds3

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

propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 7125406) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID7125406
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namepropan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIInChI=1S/C18H18N2O5/c1-9(2)24-18(21)15-10(3)25-17(20)12(7-19)16(15)11-4-5-13-14(6-11)23-8-22-13/h4-6,9,16H,8,20H2,1-3H3/t16-/m1/s1
InChIKeyFZFCOEVMRVXVLR-MRXNPFEDSA-N
XLogP2.45
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391302
ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate
CID 27276789
ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 6958732
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390872
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
CID 169390975

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 7125406) is propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C(C#N)=C(N)O1.
What is the InChIKey of propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is FZFCOEVMRVXVLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-9(2)24-18(21)15-10(3)25-17(20)12(7-19)16(15)11-4-5-13-14(6-11)23-8-22-13/h4-6,9,16H,8,20H2,1-3H3/t16-/m1/s1.
What are the key properties of propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7125406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).