(3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid

C15H16BrFN2O2 — CID 170164681

IUPAC(3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@](F)(Cn2ccc3c(Br)cccc32)C1
InChIInChI=1S/C15H16BrFN2O2/c16-12-3-1-4-13-11(12)5-8-18(13)9-15(17)6-2-7-19(10-15)14(20)21/h1,3-5,8H,2,6-7,9-10H2,(H,20,21)/t15-/m1/s1
InChIKeyCJPWEMQPQLJXOY-OAHLLOKOSA-N
MW355.21 g/mol
LogP3.89
Rot. Bonds2

About (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid

(3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 170164681) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID170164681
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name(3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@](F)(Cn2ccc3c(Br)cccc32)C1
InChIInChI=1S/C15H16BrFN2O2/c16-12-3-1-4-13-11(12)5-8-18(13)9-15(17)6-2-7-19(10-15)14(20)21/h1,3-5,8H,2,6-7,9-10H2,(H,20,21)/t15-/m1/s1
InChIKeyCJPWEMQPQLJXOY-OAHLLOKOSA-N
XLogP3.89
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid (CID 170164681) is (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid is O=C(O)N1CCC[C@@](F)(Cn2ccc3c(Br)cccc32)C1.
What is the InChIKey of (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is CJPWEMQPQLJXOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c16-12-3-1-4-13-11(12)5-8-18(13)9-15(17)6-2-7-19(10-15)14(20)21/h1,3-5,8H,2,6-7,9-10H2,(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid?
(3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 355.21 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-bromoindol-1-yl)methyl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 170164681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).