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

C14H18N2O4 — CID 16775563

IUPAC1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1oncc1C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H18N2O4/c1-8-10(7-15-20-8)13(17)16-11-5-3-2-4-9(11)6-12(16)14(18)19/h7,9,11-12H,2-6H2,1H3,(H,18,19)
InChIKeyNZVOCMNHUXDSON-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.84
Rot. Bonds2

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

1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 16775563) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID16775563
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1oncc1C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H18N2O4/c1-8-10(7-15-20-8)13(17)16-11-5-3-2-4-9(11)6-12(16)14(18)19/h7,9,11-12H,2-6H2,1H3,(H,18,19)
InChIKeyNZVOCMNHUXDSON-UHFFFAOYSA-N
XLogP1.84
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 16775563) is 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1oncc1C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NZVOCMNHUXDSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-10(7-15-20-8)13(17)16-11-5-3-2-4-9(11)6-12(16)14(18)19/h7,9,11-12H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 16775563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).