[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate

C12H13NO3 — CID 95931923

IUPAC[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
SMILESCOC[C@@H](C)OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13NO3/c1-9(8-15-2)16-12(14)11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyDVOUQELLDYWXTB-SECBINFHSA-N
MW219.24 g/mol
LogP1.75
Rot. Bonds4

About [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate

[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate (PubChem CID 95931923) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate.

Molecular Properties

Compound Name[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
PubChem CID95931923
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
SMILESCOC[C@@H](C)OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13NO3/c1-9(8-15-2)16-12(14)11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyDVOUQELLDYWXTB-SECBINFHSA-N
XLogP1.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxypropan-2-yl 3-iodobenzoate
CID 71145343
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 18076172
3-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 54942871
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
propyl 3-cyanobenzoate
CID 43389575
3-cyanopropyl 3-cyanobenzoate
CID 46573563
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 55420830
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate
CID 96564318

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate?
The IUPAC name of [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate (CID 95931923) is [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate.
What is the SMILES notation for [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate?
The canonical SMILES for [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate is COC[C@@H](C)OC(=O)c1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate?
The InChIKey is DVOUQELLDYWXTB-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(8-15-2)16-12(14)11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate?
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate has a molecular weight of 219.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate is sourced from PubChem (CID 95931923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).