(4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate

C17H20FN3O3 — CID 134607068

IUPAC(4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate
SMILESC[C@@H]1CC[C@H](C(=O)OCc2ccc(F)cc2)[C@@]1(O)Cn1cncn1
InChIInChI=1S/C17H20FN3O3/c1-12-2-7-15(17(12,23)9-21-11-19-10-20-21)16(22)24-8-13-3-5-14(18)6-4-13/h3-6,10-12,15,23H,2,7-9H2,1H3/t12-,15-,17-/m1/s1
InChIKeyBLDXPFQDXGKQHT-SRCQZFHVSA-N
MW333.36 g/mol
LogP1.94
Rot. Bonds5

About (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate

(4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 134607068) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate
PubChem CID134607068
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name(4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate
SMILESC[C@@H]1CC[C@H](C(=O)OCc2ccc(F)cc2)[C@@]1(O)Cn1cncn1
InChIInChI=1S/C17H20FN3O3/c1-12-2-7-15(17(12,23)9-21-11-19-10-20-21)16(22)24-8-13-3-5-14(18)6-4-13/h3-6,10-12,15,23H,2,7-9H2,1H3/t12-,15-,17-/m1/s1
InChIKeyBLDXPFQDXGKQHT-SRCQZFHVSA-N
XLogP1.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,2R)-2-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175832998
6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
CID 67159735
cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175836720
N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 163783399
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
(4R,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10266430
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
CID 75481460
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1,2,4-triazole
CID 23274489
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
(4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
CID 95731939
N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-1-sulfonamide
CID 11756404

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate (CID 134607068) is (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate is C[C@@H]1CC[C@H](C(=O)OCc2ccc(F)cc2)[C@@]1(O)Cn1cncn1.
What is the InChIKey of (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate?
The InChIKey is BLDXPFQDXGKQHT-SRCQZFHVSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-12-2-7-15(17(12,23)9-21-11-19-10-20-21)16(22)24-8-13-3-5-14(18)6-4-13/h3-6,10-12,15,23H,2,7-9H2,1H3/t12-,15-,17-/m1/s1.
What are the key properties of (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate?
(4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 134607068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).