[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate

C12H13NO4 — CID 2513611

IUPAC[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)O[C@@H](C)C#N
InChIInChI=1S/C12H13NO4/c1-8(7-13)17-12(14)11-9(15-2)5-4-6-10(11)16-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeyUXPXFOPIIUVUPB-QMMMGPOBSA-N
MW235.24 g/mol
LogP1.77
Rot. Bonds4

About [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate

[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate (PubChem CID 2513611) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
PubChem CID2513611
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)O[C@@H](C)C#N
InChIInChI=1S/C12H13NO4/c1-8(7-13)17-12(14)11-9(15-2)5-4-6-10(11)16-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeyUXPXFOPIIUVUPB-QMMMGPOBSA-N
XLogP1.77
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate
CID 7979796
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974456
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
CID 102019504
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16523519
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
CID 65434987
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513592
acetyl 2,6-dimethoxybenzoate
CID 57154954

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate (CID 2513611) is [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)O[C@@H](C)C#N.
What is the InChIKey of [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate?
The InChIKey is UXPXFOPIIUVUPB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(7-13)17-12(14)11-9(15-2)5-4-6-10(11)16-3/h4-6,8H,1-3H3/t8-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate?
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate has a molecular weight of 235.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 2513611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).