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

C19H28BrN3O3 — CID 118263694

IUPACethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C19H28BrN3O3/c1-2-26-19(25)15-10-13(20)11-21-18(15)23-9-8-16(17(24)12-23)22-14-6-4-3-5-7-14/h10-11,14,16-17,22,24H,2-9,12H2,1H3/t16-,17-/m1/s1
InChIKeyOWMUORWJDKVTEO-IAGOWNOFSA-N
MW426.36 g/mol
LogP2.88
Rot. Bonds5

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

ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263694) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263694
Molecular FormulaC19H28BrN3O3
Molecular Weight426.36 g/mol
Exact Mass425.13
IUPAC Nameethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C19H28BrN3O3/c1-2-26-19(25)15-10-13(20)11-21-18(15)23-9-8-16(17(24)12-23)22-14-6-4-3-5-7-14/h10-11,14,16-17,22,24H,2-9,12H2,1H3/t16-,17-/m1/s1
InChIKeyOWMUORWJDKVTEO-IAGOWNOFSA-N
XLogP2.88
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (CID 118263694) is ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is OWMUORWJDKVTEO-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28BrN3O3/c1-2-26-19(25)15-10-13(20)11-21-18(15)23-9-8-16(17(24)12-23)22-14-6-4-3-5-7-14/h10-11,14,16-17,22,24H,2-9,12H2,1H3/t16-,17-/m1/s1.
What are the key properties of ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 426.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).