(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid

C17H19FN2O4 — CID 165417203

IUPAC(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CC[C@@H](O)[C@H](C(=O)O)C1
InChIInChI=1S/C17H19FN2O4/c1-9-11(12-6-10(18)2-3-14(12)19-9)7-16(22)20-5-4-15(21)13(8-20)17(23)24/h2-3,6,13,15,19,21H,4-5,7-8H2,1H3,(H,23,24)/t13-,15-/m1/s1
InChIKeyFENKMUNEMUXHFY-UKRRQHHQSA-N
MW334.35 g/mol
LogP1.45
Rot. Bonds3

About (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 165417203) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID165417203
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CC[C@@H](O)[C@H](C(=O)O)C1
InChIInChI=1S/C17H19FN2O4/c1-9-11(12-6-10(18)2-3-14(12)19-9)7-16(22)20-5-4-15(21)13(8-20)17(23)24/h2-3,6,13,15,19,21H,4-5,7-8H2,1H3,(H,23,24)/t13-,15-/m1/s1
InChIKeyFENKMUNEMUXHFY-UKRRQHHQSA-N
XLogP1.45
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid (CID 165417203) is (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CC[C@@H](O)[C@H](C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is FENKMUNEMUXHFY-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-9-11(12-6-10(18)2-3-14(12)19-9)7-16(22)20-5-4-15(21)13(8-20)17(23)24/h2-3,6,13,15,19,21H,4-5,7-8H2,1H3,(H,23,24)/t13-,15-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 165417203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).