(2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H21N3O5 — CID 125152157

IUPAC(2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1noc(COCC(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)n1
InChIInChI=1S/C15H21N3O5/c1-9-16-13(23-17-9)7-22-8-14(19)18-11-5-3-2-4-10(11)6-12(18)15(20)21/h10-12H,2-8H2,1H3,(H,20,21)/t10-,11+,12-/m0/s1
InChIKeyNGWBUPCZMMDSAQ-TUAOUCFPSA-N
MW323.35 g/mol
LogP1.14
Rot. Bonds5

About (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125152157) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125152157
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1noc(COCC(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)n1
InChIInChI=1S/C15H21N3O5/c1-9-16-13(23-17-9)7-22-8-14(19)18-11-5-3-2-4-10(11)6-12(18)15(20)21/h10-12H,2-8H2,1H3,(H,20,21)/t10-,11+,12-/m0/s1
InChIKeyNGWBUPCZMMDSAQ-TUAOUCFPSA-N
XLogP1.14
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169132
(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124696269
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
(2S,3aR,7aR)-1-(2-propoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145897
1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 79478817
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-[(2S)-2-(2-phenylethyl)piperidin-1-yl]ethanone
CID 97074344
2-cyclopropyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780030
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75469070
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-(4-benzylpiperidin-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]ethanone
CID 56790495
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125152157) is (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1noc(COCC(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)n1.
What is the InChIKey of (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NGWBUPCZMMDSAQ-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-9-16-13(23-17-9)7-22-8-14(19)18-11-5-3-2-4-10(11)6-12(18)15(20)21/h10-12H,2-8H2,1H3,(H,20,21)/t10-,11+,12-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125152157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).