4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid

C15H18N2O4 — CID 98779519

IUPAC4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1C[C@H]2C[C@H]1C[C@H]2Oc1cccnc1
InChIInChI=1S/C15H18N2O4/c18-14(3-4-15(19)20)17-9-10-6-11(17)7-13(10)21-12-2-1-5-16-8-12/h1-2,5,8,10-11,13H,3-4,6-7,9H2,(H,19,20)/t10-,11+,13-/m1/s1
InChIKeyAYBLQNULROCKEJ-NTZNESFSSA-N
MW290.32 g/mol
LogP1.31
Rot. Bonds5

About 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid

4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid (PubChem CID 98779519) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid
PubChem CID98779519
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1C[C@H]2C[C@H]1C[C@H]2Oc1cccnc1
InChIInChI=1S/C15H18N2O4/c18-14(3-4-15(19)20)17-9-10-6-11(17)7-13(10)21-12-2-1-5-16-8-12/h1-2,5,8,10-11,13H,3-4,6-7,9H2,(H,19,20)/t10-,11+,13-/m1/s1
InChIKeyAYBLQNULROCKEJ-NTZNESFSSA-N
XLogP1.31
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-1-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 98779521
2-[[(5S)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole
CID 131641785
(3-hydroxycyclobutyl)-[5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 131691328
1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840705
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one
CID 110208407
3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile
CID 124784272
(2S,4S)-N-methyl-1-(3-phenylpropanoyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198752
1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one
CID 131683948
pyridin-2-yl-[(1S,4R,7R)-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98780312
(2S,4S)-N-cyclopropyl-1-(2-phenoxyacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199017

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid (CID 98779519) is 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid is O=C(O)CCC(=O)N1C[C@H]2C[C@H]1C[C@H]2Oc1cccnc1.
What is the InChIKey of 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid?
The InChIKey is AYBLQNULROCKEJ-NTZNESFSSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(3-4-15(19)20)17-9-10-6-11(17)7-13(10)21-12-2-1-5-16-8-12/h1-2,5,8,10-11,13H,3-4,6-7,9H2,(H,19,20)/t10-,11+,13-/m1/s1.
What are the key properties of 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid?
4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid is sourced from PubChem (CID 98779519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).