methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate

C14H18N2O5 — CID 11109166

IUPACmethyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H18N2O5/c1-7-10(13(17)18-4)11(8(5-15)12(16)20-7)9-6-19-14(2,3)21-9/h9,11H,6,16H2,1-4H3/t9-,11+/m1/s1
InChIKeyLOTOYWPMGPXPJW-KOLCDFICSA-N
MW294.31 g/mol
LogP0.93
Rot. Bonds2

About methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate

methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 11109166) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID11109166
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H18N2O5/c1-7-10(13(17)18-4)11(8(5-15)12(16)20-7)9-6-19-14(2,3)21-9/h9,11H,6,16H2,1-4H3/t9-,11+/m1/s1
InChIKeyLOTOYWPMGPXPJW-KOLCDFICSA-N
XLogP0.93
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1127433
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate
CID 15396822
methyl (4S)-6-amino-5-cyano-4-(5-ethylthiophen-2-yl)-2-methyl-4H-pyran-3-carboxylate
CID 679387
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate
CID 7343682
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
methyl (4S)-6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1078772
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate (CID 11109166) is methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is LOTOYWPMGPXPJW-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-7-10(13(17)18-4)11(8(5-15)12(16)20-7)9-6-19-14(2,3)21-9/h9,11H,6,16H2,1-4H3/t9-,11+/m1/s1.
What are the key properties of methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 11109166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).