(7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone

C16H16ClN3O4 — CID 95779437

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCCc1nc([C@H]2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)no1
InChIInChI=1S/C16H16ClN3O4/c1-2-13-18-15(19-24-13)11-4-3-5-20(11)16(21)9-6-10(17)14-12(7-9)22-8-23-14/h6-7,11H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyMRGRPGXNTKWVFR-LLVKDONJSA-N
MW349.77 g/mol
LogP2.99
Rot. Bonds3

About (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 95779437) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID95779437
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCCc1nc([C@H]2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)no1
InChIInChI=1S/C16H16ClN3O4/c1-2-13-18-15(19-24-13)11-4-3-5-20(11)16(21)9-6-10(17)14-12(7-9)22-8-23-14/h6-7,11H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyMRGRPGXNTKWVFR-LLVKDONJSA-N
XLogP2.99
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 24658230
(7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 55396105
1,3-benzodioxol-5-yl-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809243
[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 95779324
(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 95348664
[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[6-(2-methoxyethoxy)-3-pyridinyl]methanone
CID 95779392
[(3R)-2,3-dihydro-1-benzofuran-3-yl]-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779273
[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 95779824
[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779415
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779278
5-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1-(2-methoxyethyl)pyridin-2-one
CID 95779287
(5S)-5-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 96511071

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone (CID 95779437) is (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone is CCc1nc([C@H]2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)no1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MRGRPGXNTKWVFR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-2-13-18-15(19-24-13)11-4-3-5-20(11)16(21)9-6-10(17)14-12(7-9)22-8-23-14/h6-7,11H,2-5,8H2,1H3/t11-/m1/s1.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 349.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95779437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).