(2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C9H14FNO2 — CID 143371764

IUPAC(2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC2CCCCC2N1F
InChIInChI=1S/C9H14FNO2/c10-11-7-4-2-1-3-6(7)5-8(11)9(12)13/h6-8H,1-5H2,(H,12,13)/t6?,7?,8-/m0/s1
InChIKeyULYWYUOHPAZCLA-RRQHEKLDSA-N
MW187.21 g/mol
LogP1.59
Rot. Bonds1

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

(2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 143371764) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID143371764
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name(2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC2CCCCC2N1F
InChIInChI=1S/C9H14FNO2/c10-11-7-4-2-1-3-6(7)5-8(11)9(12)13/h6-8H,1-5H2,(H,12,13)/t6?,7?,8-/m0/s1
InChIKeyULYWYUOHPAZCLA-RRQHEKLDSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 143371764) is (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1CC2CCCCC2N1F.
What is the InChIKey of (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ULYWYUOHPAZCLA-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H14FNO2/c10-11-7-4-2-1-3-6(7)5-8(11)9(12)13/h6-8H,1-5H2,(H,12,13)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 187.21 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 143371764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).