2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate

C17H17N3O3 — CID 95311717

IUPAC2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate
SMILESCCO[C@H](C(=O)OCc1ccc2n[nH]nc2c1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-2-22-16(13-6-4-3-5-7-13)17(21)23-11-12-8-9-14-15(10-12)19-20-18-14/h3-10,16H,2,11H2,1H3,(H,18,19,20)/t16-/m0/s1
InChIKeyRYTZGOCEVAGFEN-INIZCTEOSA-N
MW311.34 g/mol
LogP2.78
Rot. Bonds6

About 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate

2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate (PubChem CID 95311717) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate.

Molecular Properties

Compound Name2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate
PubChem CID95311717
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate
SMILESCCO[C@H](C(=O)OCc1ccc2n[nH]nc2c1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-2-22-16(13-6-4-3-5-7-13)17(21)23-11-12-8-9-14-15(10-12)19-20-18-14/h3-10,16H,2,11H2,1H3,(H,18,19,20)/t16-/m0/s1
InChIKeyRYTZGOCEVAGFEN-INIZCTEOSA-N
XLogP2.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate
CID 95598814
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
2H-benzotriazol-5-ylmethyl 2-(2,3-dichlorophenoxy)propanoate
CID 86964588
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
ethyl 2-(2,2-difluoroethoxy)-2-phenylacetate
CID 106676848
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate
CID 86893334
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl 2-(3-acetylphenyl)-2-ethoxyacetate
CID 174723952
2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate
CID 71988065
1-(1-benzofuran-2-yl)-2-ethoxy-2-phenylethanone
CID 114726260
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate?
The IUPAC name of 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate (CID 95311717) is 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate.
What is the SMILES notation for 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate?
The canonical SMILES for 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate is CCO[C@H](C(=O)OCc1ccc2n[nH]nc2c1)c1ccccc1.
What is the InChIKey of 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate?
The InChIKey is RYTZGOCEVAGFEN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-22-16(13-6-4-3-5-7-13)17(21)23-11-12-8-9-14-15(10-12)19-20-18-14/h3-10,16H,2,11H2,1H3,(H,18,19,20)/t16-/m0/s1.
What are the key properties of 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate?
2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate has a molecular weight of 311.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate is sourced from PubChem (CID 95311717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).