[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C17H12N2O3 — CID 7503366

IUPAC[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESC[C@H](C#N)OC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C17H12N2O3/c1-11(10-18)21-17(20)13-7-8-15-14(9-13)16(22-19-15)12-5-3-2-4-6-12/h2-9,11H,1H3/t11-/m1/s1
InChIKeyGSGULAYWSKDDHW-LLVKDONJSA-N
MW292.29 g/mol
LogP3.56
Rot. Bonds3

About [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 7503366) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID7503366
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESC[C@H](C#N)OC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C17H12N2O3/c1-11(10-18)21-17(20)13-7-8-15-14(9-13)16(22-19-15)12-5-3-2-4-6-12/h2-9,11H,1H3/t11-/m1/s1
InChIKeyGSGULAYWSKDDHW-LLVKDONJSA-N
XLogP3.56
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536863
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537044
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531055
[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537006
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503402
(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 9191795
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536979
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536923
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531029
(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
CID 97263051
N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9192548
[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503210

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 7503366) is [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is C[C@H](C#N)OC(=O)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is GSGULAYWSKDDHW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H12N2O3/c1-11(10-18)21-17(20)13-7-8-15-14(9-13)16(22-19-15)12-5-3-2-4-6-12/h2-9,11H,1H3/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 7503366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).