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

C13H16N2O4 — CID 129430578

IUPAC(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccon1
InChIInChI=1S/C13H16N2O4/c16-12(9-5-6-19-14-9)15-10-4-2-1-3-8(10)7-11(15)13(17)18/h5-6,8,10-11H,1-4,7H2,(H,17,18)/t8-,10-,11+/m1/s1
InChIKeyNQLZZZIKWARCBB-IEBDPFPHSA-N
MW264.28 g/mol
LogP1.53
Rot. Bonds2

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

(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 129430578) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID129430578
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccon1
InChIInChI=1S/C13H16N2O4/c16-12(9-5-6-19-14-9)15-10-4-2-1-3-8(10)7-11(15)13(17)18/h5-6,8,10-11H,1-4,7H2,(H,17,18)/t8-,10-,11+/m1/s1
InChIKeyNQLZZZIKWARCBB-IEBDPFPHSA-N
XLogP1.53
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 129430578) is (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccon1.
What is the InChIKey of (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NQLZZZIKWARCBB-IEBDPFPHSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(9-5-6-19-14-9)15-10-4-2-1-3-8(10)7-11(15)13(17)18/h5-6,8,10-11H,1-4,7H2,(H,17,18)/t8-,10-,11+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 129430578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).