(3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide

C18H20N4O5 — CID 91923288

IUPAC(3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H](c2nc(C)no2)C1
InChIInChI=1S/C18H20N4O5/c1-10-20-18(27-21-10)14-8-22(11(2)23)7-13(14)17(24)19-6-12-3-4-15-16(5-12)26-9-25-15/h3-5,13-14H,6-9H2,1-2H3,(H,19,24)/t13-,14-/m1/s1
InChIKeyKWVOYWUQLPYPTN-ZIAGYGMSSA-N
MW372.38 g/mol
LogP0.99
Rot. Bonds4

About (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 91923288) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID91923288
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name(3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H](c2nc(C)no2)C1
InChIInChI=1S/C18H20N4O5/c1-10-20-18(27-21-10)14-8-22(11(2)23)7-13(14)17(24)19-6-12-3-4-15-16(5-12)26-9-25-15/h3-5,13-14H,6-9H2,1-2H3,(H,19,24)/t13-,14-/m1/s1
InChIKeyKWVOYWUQLPYPTN-ZIAGYGMSSA-N
XLogP0.99
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 110202926
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148733
N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133289
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680343
1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42680494
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680347

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide (CID 91923288) is (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide is CC(=O)N1C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H](c2nc(C)no2)C1.
What is the InChIKey of (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is KWVOYWUQLPYPTN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-10-20-18(27-21-10)14-8-22(11(2)23)7-13(14)17(24)19-6-12-3-4-15-16(5-12)26-9-25-15/h3-5,13-14H,6-9H2,1-2H3,(H,19,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91923288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).