2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

C17H15FN4O2 — CID 100720804

IUPAC2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H15FN4O2/c18-12-3-1-2-10(6-12)16-8-13(23)9-22(16)17(24)11-4-5-14-15(7-11)20-21-19-14/h1-7,13,16,23H,8-9H2,(H,19,20,21)/t13-,16-/m0/s1
InChIKeySDCVTGVXODSHKE-BBRMVZONSA-N
MW326.33 g/mol
LogP2.05
Rot. Bonds2

About 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 100720804) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID100720804
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H15FN4O2/c18-12-3-1-2-10(6-12)16-8-13(23)9-22(16)17(24)11-4-5-14-15(7-11)20-21-19-14/h1-7,13,16,23H,8-9H2,(H,19,20,21)/t13-,16-/m0/s1
InChIKeySDCVTGVXODSHKE-BBRMVZONSA-N
XLogP2.05
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129350072
5-[2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 128964172
[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 100652964
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 100652978
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 100652807
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 100671757
(3,5-difluoro-2-pyridinyl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481410
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 129481566
(3-cyclopropyl-1,2-oxazol-5-yl)-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129480656
(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100719228
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129481580

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 100720804) is 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1C[C@@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is SDCVTGVXODSHKE-BBRMVZONSA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-12-3-1-2-10(6-12)16-8-13(23)9-22(16)17(24)11-4-5-14-15(7-11)20-21-19-14/h1-7,13,16,23H,8-9H2,(H,19,20,21)/t13-,16-/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 326.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 100720804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).