6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid

C14H21NO4 — CID 114247377

IUPAC6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CC2CC3CC2C1C3O
InChIInChI=1S/C14H21NO4/c16-11(3-1-2-4-12(17)18)15-7-9-5-8-6-10(9)13(15)14(8)19/h8-10,13-14,19H,1-7H2,(H,17,18)
InChIKeyJSNICDXQABPCDM-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.86
Rot. Bonds5

About 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid

6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid (PubChem CID 114247377) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid
PubChem CID114247377
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CC2CC3CC2C1C3O
InChIInChI=1S/C14H21NO4/c16-11(3-1-2-4-12(17)18)15-7-9-5-8-6-10(9)13(15)14(8)19/h8-10,13-14,19H,1-7H2,(H,17,18)
InChIKeyJSNICDXQABPCDM-UHFFFAOYSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid
CID 114247375
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
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-(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
ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate
CID 114247494
4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)-1-methylpiperidin-2-one
CID 122130954

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid (CID 114247377) is 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid is O=C(O)CCCCC(=O)N1CC2CC3CC2C1C3O.
What is the InChIKey of 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid?
The InChIKey is JSNICDXQABPCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c16-11(3-1-2-4-12(17)18)15-7-9-5-8-6-10(9)13(15)14(8)19/h8-10,13-14,19H,1-7H2,(H,17,18).
What are the key properties of 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid?
6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid has a molecular weight of 267.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid is sourced from PubChem (CID 114247377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).