1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone

C14H13Cl2N3O2 — CID 129397592

IUPAC1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](c2nc(-c3c(Cl)cccc3Cl)no2)C1
InChIInChI=1S/C14H13Cl2N3O2/c1-8(20)19-6-5-9(7-19)14-17-13(18-21-14)12-10(15)3-2-4-11(12)16/h2-4,9H,5-7H2,1H3/t9-/m1/s1
InChIKeyLPCLCHMXGUKSGU-SECBINFHSA-N
MW326.18 g/mol
LogP3.38
Rot. Bonds2

About 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone

1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 129397592) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID129397592
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](c2nc(-c3c(Cl)cccc3Cl)no2)C1
InChIInChI=1S/C14H13Cl2N3O2/c1-8(20)19-6-5-9(7-19)14-17-13(18-21-14)12-10(15)3-2-4-11(12)16/h2-4,9H,5-7H2,1H3/t9-/m1/s1
InChIKeyLPCLCHMXGUKSGU-SECBINFHSA-N
XLogP3.38
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 136531424
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505
[4-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46096552
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
[3-[3-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 119034022
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopentylmethanone
CID 4538482
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 7216459
1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 100690604
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 71456522
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclobutylmethanone
CID 812500
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone (CID 129397592) is 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](c2nc(-c3c(Cl)cccc3Cl)no2)C1.
What is the InChIKey of 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is LPCLCHMXGUKSGU-SECBINFHSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-8(20)19-6-5-9(7-19)14-17-13(18-21-14)12-10(15)3-2-4-11(12)16/h2-4,9H,5-7H2,1H3/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 326.18 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129397592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).