1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H22N2O4 — CID 120513204

IUPAC1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nc(C2CC2)oc1C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C17H22N2O4/c1-9-14(23-15(18-9)10-6-7-10)16(20)19-12-5-3-2-4-11(12)8-13(19)17(21)22/h10-13H,2-8H2,1H3,(H,21,22)
InChIKeyCOUHHZPSWDSXMD-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.72
Rot. Bonds3

About 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 120513204) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID120513204
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nc(C2CC2)oc1C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C17H22N2O4/c1-9-14(23-15(18-9)10-6-7-10)16(20)19-12-5-3-2-4-11(12)8-13(19)17(21)22/h10-13H,2-8H2,1H3,(H,21,22)
InChIKeyCOUHHZPSWDSXMD-UHFFFAOYSA-N
XLogP2.72
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 120513204) is 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1nc(C2CC2)oc1C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is COUHHZPSWDSXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-9-14(23-15(18-9)10-6-7-10)16(20)19-12-5-3-2-4-11(12)8-13(19)17(21)22/h10-13H,2-8H2,1H3,(H,21,22).
What are the key properties of 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 120513204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).