(2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H22FNO4 — CID 125137065

IUPAC(2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](O)c1cccc(F)c1
InChIInChI=1S/C18H22FNO4/c19-13-6-3-5-12(8-13)16(21)10-17(22)20-14-7-2-1-4-11(14)9-15(20)18(23)24/h3,5-6,8,11,14-16,21H,1-2,4,7,9-10H2,(H,23,24)/t11-,14-,15-,16-/m0/s1
InChIKeyUZXLACWOFJUVQJ-DDWPSWQVSA-N
MW335.37 g/mol
LogP2.49
Rot. Bonds4

About (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125137065) has the molecular formula C18H22FNO4 and a molecular weight of 335.37 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125137065
Molecular FormulaC18H22FNO4
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name(2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](O)c1cccc(F)c1
InChIInChI=1S/C18H22FNO4/c19-13-6-3-5-12(8-13)16(21)10-17(22)20-14-7-2-1-4-11(14)9-15(20)18(23)24/h3,5-6,8,11,14-16,21H,1-2,4,7,9-10H2,(H,23,24)/t11-,14-,15-,16-/m0/s1
InChIKeyUZXLACWOFJUVQJ-DDWPSWQVSA-N
XLogP2.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125137065) is (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](O)c1cccc(F)c1.
What is the InChIKey of (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is UZXLACWOFJUVQJ-DDWPSWQVSA-N. The full InChI is InChI=1S/C18H22FNO4/c19-13-6-3-5-12(8-13)16(21)10-17(22)20-14-7-2-1-4-11(14)9-15(20)18(23)24/h3,5-6,8,11,14-16,21H,1-2,4,7,9-10H2,(H,23,24)/t11-,14-,15-,16-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 335.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125137065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).