(3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid

C11H13BrFN3O2 — CID 134325334

IUPAC(3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2cncc(Br)c2)[C@H](F)C1
InChIInChI=1S/C11H13BrFN3O2/c12-7-3-8(5-14-4-7)15-10-1-2-16(11(17)18)6-9(10)13/h3-5,9-10,15H,1-2,6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyIWMNJOQOOQLRKG-ZJUUUORDSA-N
MW318.15 g/mol
LogP2.35
Rot. Bonds2

About (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid

(3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 134325334) has the molecular formula C11H13BrFN3O2 and a molecular weight of 318.15 g/mol. Its IUPAC name is (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID134325334
Molecular FormulaC11H13BrFN3O2
Molecular Weight318.15 g/mol
Exact Mass317.02
IUPAC Name(3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2cncc(Br)c2)[C@H](F)C1
InChIInChI=1S/C11H13BrFN3O2/c12-7-3-8(5-14-4-7)15-10-1-2-16(11(17)18)6-9(10)13/h3-5,9-10,15H,1-2,6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyIWMNJOQOOQLRKG-ZJUUUORDSA-N
XLogP2.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid (CID 134325334) is (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid is O=C(O)N1CC[C@H](Nc2cncc(Br)c2)[C@H](F)C1.
What is the InChIKey of (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is IWMNJOQOOQLRKG-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13BrFN3O2/c12-7-3-8(5-14-4-7)15-10-1-2-16(11(17)18)6-9(10)13/h3-5,9-10,15H,1-2,6H2,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid?
(3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 318.15 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 134325334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).