5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid

C13H19NO4 — CID 114247375

IUPAC5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CC2CC3CC2C1C3O
InChIInChI=1S/C13H19NO4/c15-10(2-1-3-11(16)17)14-6-8-4-7-5-9(8)12(14)13(7)18/h7-9,12-13,18H,1-6H2,(H,16,17)
InChIKeyGNXXYHFEJKRHBD-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.47
Rot. Bonds4

About 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid

5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid (PubChem CID 114247375) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid
PubChem CID114247375
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CC2CC3CC2C1C3O
InChIInChI=1S/C13H19NO4/c15-10(2-1-3-11(16)17)14-6-8-4-7-5-9(8)12(14)13(7)18/h7-9,12-13,18H,1-6H2,(H,16,17)
InChIKeyGNXXYHFEJKRHBD-UHFFFAOYSA-N
XLogP0.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid
CID 114247377
1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one
CID 114247546
N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide
CID 119037829
4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one
CID 130494985
N-tert-butyl-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
CID 114247391
4-[[(1S,2R,3S,6R,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid
CID 129468614
4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid
CID 129468611
(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-morpholin-4-ylmethanone
CID 114247390
2-(aminomethyl)-1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-2-methylbutan-1-one
CID 114247386
3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid
CID 122018148
1-cyclopentyl-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone
CID 114247506
(4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone
CID 114247458

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid (CID 114247375) is 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CC2CC3CC2C1C3O.
What is the InChIKey of 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid?
The InChIKey is GNXXYHFEJKRHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-10(2-1-3-11(16)17)14-6-8-4-7-5-9(8)12(14)13(7)18/h7-9,12-13,18H,1-6H2,(H,16,17).
What are the key properties of 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid?
5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid is sourced from PubChem (CID 114247375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).