[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C15H17NO4 — CID 7855724

IUPAC[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESC[C@@H](C#N)OC(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H17NO4/c1-10(8-16)19-13(17)9-18-12-6-4-5-11-7-15(2,3)20-14(11)12/h4-6,10H,7,9H2,1-3H3/t10-/m0/s1
InChIKeyCHCHFNOJRNOGAA-JTQLQIEISA-N
MW275.30 g/mol
LogP2.23
Rot. Bonds4

About [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 7855724) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
PubChem CID7855724
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESC[C@@H](C#N)OC(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H17NO4/c1-10(8-16)19-13(17)9-18-12-6-4-5-11-7-15(2,3)20-14(11)12/h4-6,10H,7,9H2,1-3H3/t10-/m0/s1
InChIKeyCHCHFNOJRNOGAA-JTQLQIEISA-N
XLogP2.23
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855733
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855709
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 9328598
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855728
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 16534850
N-(2-cyano-3-methylbutan-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 84857380
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855714
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-bis(2-methylpropyl)acetamide
CID 8551074
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 42963649
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 9328608
2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112800709

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 7855724) is [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is C[C@@H](C#N)OC(=O)COc1cccc2c1OC(C)(C)C2.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The InChIKey is CHCHFNOJRNOGAA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(8-16)19-13(17)9-18-12-6-4-5-11-7-15(2,3)20-14(11)12/h4-6,10H,7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 275.30 g/mol, XLogP of 2.23, 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-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 7855724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).