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

C19H28BrN3O3 — CID 118264107

IUPACethyl 5-bromo-2-[(3S,4S)-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-/m0/s1
InChIKeyOWMUORWJDKVTEO-IRXDYDNUSA-N
MW426.36 g/mol
LogP2.88
Rot. Bonds5

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

ethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118264107) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is ethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118264107
Molecular FormulaC19H28BrN3O3
Molecular Weight426.36 g/mol
Exact Mass425.13
IUPAC Nameethyl 5-bromo-2-[(3S,4S)-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-/m0/s1
InChIKeyOWMUORWJDKVTEO-IRXDYDNUSA-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

Analyze ethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

CID 60156214
CID 60156214
CID 73295685
CID 73295685
CID 118264113
CID 118264113
CID 24751572
CID 24751572
CID 60156206
CID 60156206
CID 60156210
CID 60156210
CID 60156211
CID 60156211
CID 60156217
CID 60156217
CID 60156221
CID 60156221
CID 60156231
CID 60156231
CID 60156232
CID 60156232
CID 60156234
CID 60156234

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (CID 118264107) is ethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[(3S,4S)-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-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is OWMUORWJDKVTEO-IRXDYDNUSA-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-/m0/s1.
What are the key properties of ethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-bromo-2-[(3S,4S)-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-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118264107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).