4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid

C15H25NO3 — CID 82752836

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCC3CCCCC32)CCOCC1
InChIInChI=1S/C15H25NO3/c17-14(18)15(6-9-19-10-7-15)11-16-8-5-12-3-1-2-4-13(12)16/h12-13H,1-11H2,(H,17,18)
InChIKeyNXLZOSZYGYDMQW-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.13
Rot. Bonds3

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid (PubChem CID 82752836) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid
PubChem CID82752836
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCC3CCCCC32)CCOCC1
InChIInChI=1S/C15H25NO3/c17-14(18)15(6-9-19-10-7-15)11-16-8-5-12-3-1-2-4-13(12)16/h12-13H,1-11H2,(H,17,18)
InChIKeyNXLZOSZYGYDMQW-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid
CID 115440671
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxan-4-amine
CID 82750618
[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxan-4-yl]methanamine
CID 82749737
4-[(2-propylpiperidin-1-yl)methyl]oxane-4-carboxylic acid
CID 83061533
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxan-4-yl]methyl]propan-2-amine
CID 82753263
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid
CID 62888173
4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
CID 62392737
[4-(aminomethyl)oxan-4-yl]-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 115439257
4-[2-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethyl]morpholine
CID 128917741
3-[(2-methylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 62271543
N-[[4-[(2-cyclopentylpyrrolidin-1-yl)methyl]oxan-4-yl]methyl]ethanamine
CID 62391325
1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 68756904

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid (CID 82752836) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid is O=C(O)C1(CN2CCC3CCCCC32)CCOCC1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid?
The InChIKey is NXLZOSZYGYDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c17-14(18)15(6-9-19-10-7-15)11-16-8-5-12-3-1-2-4-13(12)16/h12-13H,1-11H2,(H,17,18).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 82752836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).