2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone

C17H23N3O4 — CID 167321581

IUPAC2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
SMILESCOC(OC)(OC(C)C)C(=O)c1cnnn1[C@H](C)c1ccccc1
InChIInChI=1S/C17H23N3O4/c1-12(2)24-17(22-4,23-5)16(21)15-11-18-19-20(15)13(3)14-9-7-6-8-10-14/h6-13H,1-5H3/t13-/m1/s1
InChIKeyOLOJKWRSDQQZPO-CYBMUJFWSA-N
MW333.39 g/mol
LogP2.44
Rot. Bonds8

About 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone

2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone (PubChem CID 167321581) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
PubChem CID167321581
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
SMILESCOC(OC)(OC(C)C)C(=O)c1cnnn1[C@H](C)c1ccccc1
InChIInChI=1S/C17H23N3O4/c1-12(2)24-17(22-4,23-5)16(21)15-11-18-19-20(15)13(3)14-9-7-6-8-10-14/h6-13H,1-5H3/t13-/m1/s1
InChIKeyOLOJKWRSDQQZPO-CYBMUJFWSA-N
XLogP2.44
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 164851460
cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480
(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321512
pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321614
3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid
CID 82212019
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
CID 167321392
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
CID 155893876
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194764
2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
CID 167321200
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone?
The IUPAC name of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone (CID 167321581) is 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone.
What is the SMILES notation for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone?
The canonical SMILES for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone is COC(OC)(OC(C)C)C(=O)c1cnnn1[C@H](C)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone?
The InChIKey is OLOJKWRSDQQZPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12(2)24-17(22-4,23-5)16(21)15-11-18-19-20(15)13(3)14-9-7-6-8-10-14/h6-13H,1-5H3/t13-/m1/s1.
What are the key properties of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone?
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone has a molecular weight of 333.39 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone is sourced from PubChem (CID 167321581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).