(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate

C18H20FN3O3 — CID 167321550

IUPAC(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1nnc(F)c1C(=O)OCC1CCCCC1=O
InChIInChI=1S/C18H20FN3O3/c1-12(13-7-3-2-4-8-13)22-16(17(19)20-21-22)18(24)25-11-14-9-5-6-10-15(14)23/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14?/m1/s1
InChIKeyHHFYHOUFRVILQH-PUODRLBUSA-N
MW345.37 g/mol
LogP2.94
Rot. Bonds5

About (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate

(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate (PubChem CID 167321550) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate.

Molecular Properties

Compound Name(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
PubChem CID167321550
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1nnc(F)c1C(=O)OCC1CCCCC1=O
InChIInChI=1S/C18H20FN3O3/c1-12(13-7-3-2-4-8-13)22-16(17(19)20-21-22)18(24)25-11-14-9-5-6-10-15(14)23/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14?/m1/s1
InChIKeyHHFYHOUFRVILQH-PUODRLBUSA-N
XLogP2.94
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321569
cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321635
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480
S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321577
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321365
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 167321455
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate
CID 134931104
cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The IUPAC name of (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate (CID 167321550) is (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate.
What is the SMILES notation for (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The canonical SMILES for (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate is C[C@H](c1ccccc1)n1nnc(F)c1C(=O)OCC1CCCCC1=O.
What is the InChIKey of (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The InChIKey is HHFYHOUFRVILQH-PUODRLBUSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12(13-7-3-2-4-8-13)22-16(17(19)20-21-22)18(24)25-11-14-9-5-6-10-15(14)23/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14?/m1/s1.
What are the key properties of (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate is sourced from PubChem (CID 167321550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).