(3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid

C14H14BrFN2O2 — CID 170165701

IUPAC(3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](n2ccc3c(Br)cccc32)[C@H](F)C1
InChIInChI=1S/C14H14BrFN2O2/c15-10-2-1-3-12-9(10)4-7-18(12)13-5-6-17(14(19)20)8-11(13)16/h1-4,7,11,13H,5-6,8H2,(H,19,20)/t11-,13+/m1/s1
InChIKeyXGDZMPYZLDLUMF-YPMHNXCESA-N
MW341.18 g/mol
LogP3.67
Rot. Bonds1

About (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid

(3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid (PubChem CID 170165701) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid
PubChem CID170165701
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name(3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](n2ccc3c(Br)cccc32)[C@H](F)C1
InChIInChI=1S/C14H14BrFN2O2/c15-10-2-1-3-12-9(10)4-7-18(12)13-5-6-17(14(19)20)8-11(13)16/h1-4,7,11,13H,5-6,8H2,(H,19,20)/t11-,13+/m1/s1
InChIKeyXGDZMPYZLDLUMF-YPMHNXCESA-N
XLogP3.67
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid
CID 170164637
(3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid
CID 170164681
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719
4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylic acid
CID 170164415
3-fluoro-4-morpholin-4-ylpiperidine-1-carboxylic acid
CID 142784571
3-fluoro-4-methylpiperidine-1-carboxylic acid
CID 87324536
4-amino-3-fluoropiperidine-1-carboxylic acid
CID 66782220
3-fluoro-4-(methylamino)piperidine-1-carboxylic acid
CID 91177014
(E)-4-(4-bromoindol-1-yl)but-2-enoic acid
CID 115351450
4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid
CID 174643908
3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 129020653
3-fluoro-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 90341897

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid (CID 170165701) is (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid is O=C(O)N1CC[C@H](n2ccc3c(Br)cccc32)[C@H](F)C1.
What is the InChIKey of (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is XGDZMPYZLDLUMF-YPMHNXCESA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c15-10-2-1-3-12-9(10)4-7-18(12)13-5-6-17(14(19)20)8-11(13)16/h1-4,7,11,13H,5-6,8H2,(H,19,20)/t11-,13+/m1/s1.
What are the key properties of (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid?
(3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 341.18 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromoindol-1-yl)-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 170165701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).