2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

C17H20ClN3O3 — CID 97105106

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc([C@@H]2CCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN3O3/c1-11-19-15(24-20-11)14-5-4-10-21(14)16(22)17(2,3)23-13-8-6-12(18)7-9-13/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyXSRWFGFDOLIQPA-AWEZNQCLSA-N
MW349.82 g/mol
LogP3.55
Rot. Bonds4

About 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 97105106) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID97105106
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc([C@@H]2CCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN3O3/c1-11-19-15(24-20-11)14-5-4-10-21(14)16(22)17(2,3)23-13-8-6-12(18)7-9-13/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyXSRWFGFDOLIQPA-AWEZNQCLSA-N
XLogP3.55
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-N-methylanilino)-2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 167151294
2-(4-chlorophenoxy)-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 2937910
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90564162
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90564104
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90564141
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 90564067
2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 126445455
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 172656246
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 90564068
(2-chloro-4-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564219
(2-chloro-6-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 56730024
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 90564019

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one (CID 97105106) is 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one is Cc1noc([C@@H]2CCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XSRWFGFDOLIQPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11-19-15(24-20-11)14-5-4-10-21(14)16(22)17(2,3)23-13-8-6-12(18)7-9-13/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 349.82 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97105106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).