2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone

C17H18ClFN2O2 — CID 92877716

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCc1noc(C)c1[C@@H]1CCCN1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN2O2/c1-10-17(11(2)23-20-10)15-7-4-8-21(15)16(22)9-12-13(18)5-3-6-14(12)19/h3,5-6,15H,4,7-9H2,1-2H3/t15-/m0/s1
InChIKeyNVEHJPUKPQYAHF-HNNXBMFYSA-N
MW336.79 g/mol
LogP3.99
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 92877716) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID92877716
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCc1noc(C)c1[C@@H]1CCCN1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN2O2/c1-10-17(11(2)23-20-10)15-7-4-8-21(15)16(22)9-12-13(18)5-3-6-14(12)19/h3,5-6,15H,4,7-9H2,1-2H3/t15-/m0/s1
InChIKeyNVEHJPUKPQYAHF-HNNXBMFYSA-N
XLogP3.99
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-6-fluorophenyl)-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 46366289
2-(2-chloro-6-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 42942672
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 51550766
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 25377292
[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 53009589
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492142
2-(2-chloro-6-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 25252634
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 91770568
1-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 97130924
2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
(2-chloro-6-fluorophenyl)-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 92877766
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]ethanone
CID 97313180

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone (CID 92877716) is 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone is Cc1noc(C)c1[C@@H]1CCCN1C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is NVEHJPUKPQYAHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c1-10-17(11(2)23-20-10)15-7-4-8-21(15)16(22)9-12-13(18)5-3-6-14(12)19/h3,5-6,15H,4,7-9H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 336.79 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92877716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).