(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C21H25N3O5 — CID 120627904

IUPAC(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C21H25N3O5/c1-20(2,3)18-22-16(29-23-18)14-6-4-5-7-15(14)17(25)24-10-13-11-28-9-8-21(13,12-24)19(26)27/h4-7,13H,8-12H2,1-3H3,(H,26,27)/t13-,21+/m0/s1
InChIKeySDLJTLKAKGCPOK-YEJXKQKISA-N
MW399.45 g/mol
LogP2.60
Rot. Bonds3

About (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627904) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627904
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C21H25N3O5/c1-20(2,3)18-22-16(29-23-18)14-6-4-5-7-15(14)17(25)24-10-13-11-28-9-8-21(13,12-24)19(26)27/h4-7,13H,8-12H2,1-3H3,(H,26,27)/t13-,21+/m0/s1
InChIKeySDLJTLKAKGCPOK-YEJXKQKISA-N
XLogP2.60
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119791
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628589
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 139012091
(3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629152
(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628656
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542408
(3aS,7aS)-2-(4-tert-butyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627455
4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541919
(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626825

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627904) is (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC(C)(C)c1noc(-c2ccccc2C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is SDLJTLKAKGCPOK-YEJXKQKISA-N. The full InChI is InChI=1S/C21H25N3O5/c1-20(2,3)18-22-16(29-23-18)14-6-4-5-7-15(14)17(25)24-10-13-11-28-9-8-21(13,12-24)19(26)27/h4-7,13H,8-12H2,1-3H3,(H,26,27)/t13-,21+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).