2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

C14H15FN4O2 — CID 124727622

IUPAC2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccccc1F)N1CC[C@H](n2nccn2)C1
InChIInChI=1S/C14H15FN4O2/c15-12-3-1-2-4-13(12)21-10-14(20)18-8-5-11(9-18)19-16-6-7-17-19/h1-4,6-7,11H,5,8-10H2/t11-/m0/s1
InChIKeyPORABHNISMBRFR-NSHDSACASA-N
MW290.30 g/mol
LogP1.27
Rot. Bonds4

About 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 124727622) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID124727622
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccccc1F)N1CC[C@H](n2nccn2)C1
InChIInChI=1S/C14H15FN4O2/c15-12-3-1-2-4-13(12)21-10-14(20)18-8-5-11(9-18)19-16-6-7-17-19/h1-4,6-7,11H,5,8-10H2/t11-/m0/s1
InChIKeyPORABHNISMBRFR-NSHDSACASA-N
XLogP1.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178537
2-(2-fluorophenoxy)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121149899
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124611644
1-(4-cyclopropylpiperazin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110708570
(3S)-1-[2-(2-fluorophenoxy)acetyl]-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 92633338
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260
2-(2-fluorophenoxy)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 121017974
2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122244890
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124589814
2-[1-[2-(2-fluorophenoxy)acetyl]azetidin-3-yl]acetic acid
CID 64604597

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (CID 124727622) is 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(COc1ccccc1F)N1CC[C@H](n2nccn2)C1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is PORABHNISMBRFR-NSHDSACASA-N. The full InChI is InChI=1S/C14H15FN4O2/c15-12-3-1-2-4-13(12)21-10-14(20)18-8-5-11(9-18)19-16-6-7-17-19/h1-4,6-7,11H,5,8-10H2/t11-/m0/s1.
What are the key properties of 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 290.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124727622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).