1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C16H17N3O5 — CID 110202926

IUPAC1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2CO)n1
InChIInChI=1S/C16H17N3O5/c1-9-17-15(24-18-9)12-6-19(5-11(12)7-20)16(21)10-2-3-13-14(4-10)23-8-22-13/h2-4,11-12,20H,5-8H2,1H3/t11-,12+/m0/s1
InChIKeyOCEORLZPKRAFEM-NWDGAFQWSA-N
MW331.33 g/mol
LogP0.95
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 110202926) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID110202926
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2CO)n1
InChIInChI=1S/C16H17N3O5/c1-9-17-15(24-18-9)12-6-19(5-11(12)7-20)16(21)10-2-3-13-14(4-10)23-8-22-13/h2-4,11-12,20H,5-8H2,1H3/t11-,12+/m0/s1
InChIKeyOCEORLZPKRAFEM-NWDGAFQWSA-N
XLogP0.95
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110203009
1,3-benzodioxol-5-yl-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 133109841
(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 156611425
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide
CID 91923276
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
1,3-benzodioxol-5-yl-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 71837275
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
(3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide
CID 91923288
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1,3-benzodioxol-5-yl-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 7396220
[(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
CID 110202980

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 110202926) is 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is Cc1noc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2CO)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is OCEORLZPKRAFEM-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9-17-15(24-18-9)12-6-19(5-11(12)7-20)16(21)10-2-3-13-14(4-10)23-8-22-13/h2-4,11-12,20H,5-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 331.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110202926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).