(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C14H21N3O3 — CID 138051627

IUPAC(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESCC(C)c1nnc(N2C[C@@H]3CCCC[C@]3(C(=O)O)C2)o1
InChIInChI=1S/C14H21N3O3/c1-9(2)11-15-16-13(20-11)17-7-10-5-3-4-6-14(10,8-17)12(18)19/h9-10H,3-8H2,1-2H3,(H,18,19)/t10-,14-/m0/s1
InChIKeyQTERVVBPTAMTBE-HZMBPMFUSA-N
MW279.34 g/mol
LogP2.27
Rot. Bonds3

About (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 138051627) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID138051627
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESCC(C)c1nnc(N2C[C@@H]3CCCC[C@]3(C(=O)O)C2)o1
InChIInChI=1S/C14H21N3O3/c1-9(2)11-15-16-13(20-11)17-7-10-5-3-4-6-14(10,8-17)12(18)19/h9-10H,3-8H2,1-2H3,(H,18,19)/t10-,14-/m0/s1
InChIKeyQTERVVBPTAMTBE-HZMBPMFUSA-N
XLogP2.27
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 138051627) is (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is CC(C)c1nnc(N2C[C@@H]3CCCC[C@]3(C(=O)O)C2)o1.
What is the InChIKey of (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is QTERVVBPTAMTBE-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)11-15-16-13(20-11)17-7-10-5-3-4-6-14(10,8-17)12(18)19/h9-10H,3-8H2,1-2H3,(H,18,19)/t10-,14-/m0/s1.
What are the key properties of (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 138051627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).