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

C15H25NO3 — CID 66471105

IUPAC1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCC1CCCO1
InChIInChI=1S/C15H25NO3/c17-15(18)14-10-11-4-1-2-6-13(11)16(14)8-7-12-5-3-9-19-12/h11-14H,1-10H2,(H,17,18)
InChIKeyYGHZOYLZMNXTAJ-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.27
Rot. Bonds4

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

1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66471105) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66471105
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CCC1CCCO1
InChIInChI=1S/C15H25NO3/c17-15(18)14-10-11-4-1-2-6-13(11)16(14)8-7-12-5-3-9-19-12/h11-14H,1-10H2,(H,17,18)
InChIKeyYGHZOYLZMNXTAJ-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Analyze 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,7aS)-1-methyl-octahydro-1H-indole-2-carboxylic acid
CID 9815859
methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949097
methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949113
N-methyl octahydroindole-2-carboxylic acid
CID 11401162
methyl (2R,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949098
methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949099
methyl (2S,3aS,6R,7aS)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949112
1-[2-(2,2,2-Trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469508
1-[3-(2,2,2-Trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469711
1-[2-(Trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470105
1-(3,3,3-Trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471312
1-(2-Fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 80694630

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66471105) is 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1CCC1CCCO1.
What is the InChIKey of 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YGHZOYLZMNXTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c17-15(18)14-10-11-4-1-2-6-13(11)16(14)8-7-12-5-3-9-19-12/h11-14H,1-10H2,(H,17,18).
What are the key properties of 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(oxolan-2-yl)ethyl]-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, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66471105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).