ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate

C14H18N2O3 — CID 102033451

IUPACethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1ON2CCC[C@H]1[C@@H]2c1cccnc1
InChIInChI=1S/C14H18N2O3/c1-2-18-14(17)13-11-6-4-8-16(19-13)12(11)10-5-3-7-15-9-10/h3,5,7,9,11-13H,2,4,6,8H2,1H3/t11-,12-,13+/m0/s1
InChIKeyHCLVCGINFHGJHS-RWMBFGLXSA-N
MW262.31 g/mol
LogP1.71
Rot. Bonds3

About ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate

ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 102033451) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID102033451
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1ON2CCC[C@H]1[C@@H]2c1cccnc1
InChIInChI=1S/C14H18N2O3/c1-2-18-14(17)13-11-6-4-8-16(19-13)12(11)10-5-3-7-15-9-10/h3,5,7,9,11-13H,2,4,6,8H2,1H3/t11-,12-,13+/m0/s1
InChIKeyHCLVCGINFHGJHS-RWMBFGLXSA-N
XLogP1.71
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate (CID 102033451) is ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate is CCOC(=O)[C@@H]1ON2CCC[C@H]1[C@@H]2c1cccnc1.
What is the InChIKey of ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is HCLVCGINFHGJHS-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-18-14(17)13-11-6-4-8-16(19-13)12(11)10-5-3-7-15-9-10/h3,5,7,9,11-13H,2,4,6,8H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 102033451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).