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

C15H25NO3 — CID 82839538

IUPAC1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1CCC(CN2C(C(=O)O)CC3CCCCC32)O1
InChIInChI=1S/C15H25NO3/c1-10-6-7-12(19-10)9-16-13-5-3-2-4-11(13)8-14(16)15(17)18/h10-14H,2-9H2,1H3,(H,17,18)
InChIKeySXHBDFVVRHETCS-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.27
Rot. Bonds3

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

1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 82839538) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID82839538
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1CCC(CN2C(C(=O)O)CC3CCCCC32)O1
InChIInChI=1S/C15H25NO3/c1-10-6-7-12(19-10)9-16-13-5-3-2-4-11(13)8-14(16)15(17)18/h10-14H,2-9H2,1H3,(H,17,18)
InChIKeySXHBDFVVRHETCS-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 82839538) is 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC1CCC(CN2C(C(=O)O)CC3CCCCC32)O1.
What is the InChIKey of 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SXHBDFVVRHETCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10-6-7-12(19-10)9-16-13-5-3-2-4-11(13)8-14(16)15(17)18/h10-14H,2-9H2,1H3,(H,17,18).
What are the key properties of 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyloxolan-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 82839538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).