1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H23NO3 — CID 82719348

IUPAC1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1OCCC1N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23NO3/c1-9-11(6-7-18-9)15-12-5-3-2-4-10(12)8-13(15)14(16)17/h9-13H,2-8H2,1H3,(H,16,17)
InChIKeyVYOOPDKLZNRSQS-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.88
Rot. Bonds2

About 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 82719348) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID82719348
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1OCCC1N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23NO3/c1-9-11(6-7-18-9)15-12-5-3-2-4-10(12)8-13(15)14(16)17/h9-13H,2-8H2,1H3,(H,16,17)
InChIKeyVYOOPDKLZNRSQS-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 82719348) is 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC1OCCC1N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VYOOPDKLZNRSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-11(6-7-18-9)15-12-5-3-2-4-10(12)8-13(15)14(16)17/h9-13H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyloxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 82719348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).