propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

C20H30BrN3O3 — CID 118263697

IUPACpropan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C20H30BrN3O3/c1-13(2)27-20(26)16-10-14(21)11-22-19(16)24-9-8-17(18(25)12-24)23-15-6-4-3-5-7-15/h10-11,13,15,17-18,23,25H,3-9,12H2,1-2H3/t17-,18-/m1/s1
InChIKeyHJLHLHBXIPAUCJ-QZTJIDSGSA-N
MW440.38 g/mol
LogP3.27
Rot. Bonds5

About propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263697) has the molecular formula C20H30BrN3O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263697
Molecular FormulaC20H30BrN3O3
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Namepropan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C20H30BrN3O3/c1-13(2)27-20(26)16-10-14(21)11-22-19(16)24-9-8-17(18(25)12-24)23-15-6-4-3-5-7-15/h10-11,13,15,17-18,23,25H,3-9,12H2,1-2H3/t17-,18-/m1/s1
InChIKeyHJLHLHBXIPAUCJ-QZTJIDSGSA-N
XLogP3.27
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (CID 118263697) is propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is HJLHLHBXIPAUCJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30BrN3O3/c1-13(2)27-20(26)16-10-14(21)11-22-19(16)24-9-8-17(18(25)12-24)23-15-6-4-3-5-7-15/h10-11,13,15,17-18,23,25H,3-9,12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).