(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide

C18H20N4O6 — CID 91923276

IUPAC(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1nc(COC)no1
InChIInChI=1S/C18H20N4O6/c1-19-16(23)11-6-22(7-12(11)17-20-15(8-25-2)21-28-17)18(24)10-3-4-13-14(5-10)27-9-26-13/h3-5,11-12H,6-9H2,1-2H3,(H,19,23)/t11-,12-/m1/s1
InChIKeyCCSOBXHSRPFKFR-VXGBXAGGSA-N
MW388.38 g/mol
LogP0.55
Rot. Bonds5

About (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 91923276) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide
PubChem CID91923276
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1nc(COC)no1
InChIInChI=1S/C18H20N4O6/c1-19-16(23)11-6-22(7-12(11)17-20-15(8-25-2)21-28-17)18(24)10-3-4-13-14(5-10)27-9-26-13/h3-5,11-12H,6-9H2,1-2H3,(H,19,23)/t11-,12-/m1/s1
InChIKeyCCSOBXHSRPFKFR-VXGBXAGGSA-N
XLogP0.55
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-1-(3-methylthiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 91911139
(3S,4S)-1-(2-methoxyacetyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide
CID 91923274
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide
CID 91911142
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide
CID 156611340
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide
CID 156611375
1,3-benzodioxol-5-yl-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 70715745
1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 110202926
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-4-yl]methanone
CID 97434480
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149884
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
(3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide
CID 91923288
1-(1,3-benzodioxole-5-carbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 46144728

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide (CID 91923276) is (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1nc(COC)no1.
What is the InChIKey of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is CCSOBXHSRPFKFR-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-19-16(23)11-6-22(7-12(11)17-20-15(8-25-2)21-28-17)18(24)10-3-4-13-14(5-10)27-9-26-13/h3-5,11-12H,6-9H2,1-2H3,(H,19,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 388.38 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 91923276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).