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

C14H18N2O3 — CID 25185499

IUPACethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2cccnc2)N2CCC[C@H]1O2
InChIInChI=1S/C14H18N2O3/c1-2-18-14(17)12-11-6-4-8-16(19-11)13(12)10-5-3-7-15-9-10/h3,5,7,9,11-13H,2,4,6,8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyJTLXVOPLTKMYKC-FRRDWIJNSA-N
MW262.31 g/mol
LogP1.71
Rot. Bonds3

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

ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 25185499) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID25185499
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2cccnc2)N2CCC[C@H]1O2
InChIInChI=1S/C14H18N2O3/c1-2-18-14(17)12-11-6-4-8-16(19-11)13(12)10-5-3-7-15-9-10/h3,5,7,9,11-13H,2,4,6,8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyJTLXVOPLTKMYKC-FRRDWIJNSA-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 (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

ethyl (5S,6R,8R)-8-pyridin-3-yl-7-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
CID 102033451
ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
CID 25186063
ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate
CID 2798128
carbamic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174664088
ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 122402974
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
CID 67796252
CID 67796252
ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40933014
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 122138928
ethyl (6S)-3,4-dimethyl-2-oxo-6-pyridin-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 40553101

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate (CID 25185499) is ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2cccnc2)N2CCC[C@H]1O2.
What is the InChIKey of ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is JTLXVOPLTKMYKC-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-18-14(17)12-11-6-4-8-16(19-11)13(12)10-5-3-7-15-9-10/h3,5,7,9,11-13H,2,4,6,8H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
ethyl (5R,6R,7S)-7-pyridin-3-yl-8-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 (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 25185499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).