1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H21F2NO4 — CID 103205803

IUPAC1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)CCOCC(F)F
InChIInChI=1S/C14H21F2NO4/c15-12(16)8-21-6-5-13(18)17-10-4-2-1-3-9(10)7-11(17)14(19)20/h9-12H,1-8H2,(H,19,20)
InChIKeyJJWLYDVNONIXJY-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.90
Rot. Bonds6

About 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 103205803) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID103205803
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)CCOCC(F)F
InChIInChI=1S/C14H21F2NO4/c15-12(16)8-21-6-5-13(18)17-10-4-2-1-3-9(10)7-11(17)14(19)20/h9-12H,1-8H2,(H,19,20)
InChIKeyJJWLYDVNONIXJY-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
(2S,3aS,7aS)-1-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150075
(2S,3aR,7aR)-1-(2-propoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145897
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833787
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152900
1-(3-cyclopentylsulfonylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136913
2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 103206126
(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152752

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 103205803) is 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)CCOCC(F)F.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is JJWLYDVNONIXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO4/c15-12(16)8-21-6-5-13(18)17-10-4-2-1-3-9(10)7-11(17)14(19)20/h9-12H,1-8H2,(H,19,20).
What are the key properties of 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 103205803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).