Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate

C15H19ClN2O3 — CID 44369476

IUPACethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(C2)(C3=CN=C(C=C3)Cl)O
InChIInChI=1S/C15H19ClN2O3/c1-2-21-14(19)18-11-4-5-12(18)8-15(20,7-11)10-3-6-13(16)17-9-10/h3,6,9,11-12,20H,2,4-5,7-8H2,1H3
InChIKeySLPRAMHKLMLDEH-UHFFFAOYSA-N
MW310.77 g/mol
LogP2.20
Rot. Bonds3

About Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate

Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate (PubChem CID 44369476) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.77 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound NameEthyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate
PubChem CID44369476
Molecular FormulaC15H19ClN2O3
Molecular Weight310.77 g/mol
Exact Mass310.11
IUPAC Nameethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(C2)(C3=CN=C(C=C3)Cl)O
InChIInChI=1S/C15H19ClN2O3/c1-2-21-14(19)18-11-4-5-12(18)8-15(20,7-11)10-3-6-13(16)17-9-10/h3,6,9,11-12,20H,2,4-5,7-8H2,1H3
InChIKeySLPRAMHKLMLDEH-UHFFFAOYSA-N
XLogP2.20
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity392

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(8-chloro-5,6-dihydro-4-(hydroxymethyl)-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-1-piperidinecarboxylate
CID 4161540
8-(Bis(2-chlorophenyl)methyl)-3-(pyridin-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 44574538
N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
CID 46881754
Ethyl 4-(13-chloro-10-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 156013234
Ethyl 4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 156019460
3-Hydroxy-3-pyridin-3-yl-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid propylamide
CID 648116
ethyl (4E)-4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate
CID 156009981
Ethyl 3-(5-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44369443
(Z)-but-2-enedioic acid;3-(5-chloro-2-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 44369477
3-(6-Chloro-3-pyridinyl)-8-methyl-8-azabicyclo(3.2.1)octan-3-OL 2-butenedioate
CID 44369482
Ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44369516
4-(6-Chloro-3-pyridinyl)-1-methylpiperidin-4-ol;hydrochloride
CID 45262580

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate?
The IUPAC name of Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate (CID 44369476) is ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate?
The canonical SMILES for Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(C2)(C3=CN=C(C=C3)Cl)O.
What is the InChIKey of Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate?
The InChIKey is SLPRAMHKLMLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-2-21-14(19)18-11-4-5-12(18)8-15(20,7-11)10-3-6-13(16)17-9-10/h3,6,9,11-12,20H,2,4-5,7-8H2,1H3.
What are the key properties of Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate?
Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate has a molecular weight of 310.77 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate is sourced from PubChem (CID 44369476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).