methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate

C14H15NO5 — CID 101214747

IUPACmethyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC2=CCC[C@](C#N)(OC(C)=O)C21
InChIInChI=1S/C14H15NO5/c1-8-11(13(17)18-3)12-10(19-8)5-4-6-14(12,7-15)20-9(2)16/h5,12H,4,6H2,1-3H3/t12?,14-/m1/s1
InChIKeyBQNCHNIVTLWOMO-TYZXPVIJSA-N
MW277.28 g/mol
LogP1.58
Rot. Bonds2

About methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate

methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate (PubChem CID 101214747) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate
PubChem CID101214747
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC2=CCC[C@](C#N)(OC(C)=O)C21
InChIInChI=1S/C14H15NO5/c1-8-11(13(17)18-3)12-10(19-8)5-4-6-14(12,7-15)20-9(2)16/h5,12H,4,6H2,1-3H3/t12?,14-/m1/s1
InChIKeyBQNCHNIVTLWOMO-TYZXPVIJSA-N
XLogP1.58
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
CID 10890380
[(1S)-1,2-dimethylcyclopent-2-en-1-yl] acetate
CID 175827956
methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate
CID 11109166
methyl (2S)-2-[(1S)-1,2-dimethylcyclopent-2-en-1-yl]-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 135021851
(2-acetyloxy-2-cyanocyclohexyl) acetate
CID 54492124
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
(1-cyano-2-methyl-2-phenylcyclopropyl) acetate
CID 539178
[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
CID 134893695
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1127433
[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 10381563
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate (CID 101214747) is methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate is COC(=O)C1=C(C)OC2=CCC[C@](C#N)(OC(C)=O)C21.
What is the InChIKey of methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate?
The InChIKey is BQNCHNIVTLWOMO-TYZXPVIJSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8-11(13(17)18-3)12-10(19-8)5-4-6-14(12,7-15)20-9(2)16/h5,12H,4,6H2,1-3H3/t12?,14-/m1/s1.
What are the key properties of methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate?
methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate is sourced from PubChem (CID 101214747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).