3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid

C14H23NO5 — CID 54535403

IUPAC3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
SMILESCC(O)CCC1C(O)CC2C(=NOCCC(=O)O)CC21
InChIInChI=1S/C14H23NO5/c1-8(16)2-3-9-10-6-12(11(10)7-13(9)17)15-20-5-4-14(18)19/h8-11,13,16-17H,2-7H2,1H3,(H,18,19)
InChIKeyYZKPNPXRRNKVCW-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.01
Rot. Bonds7

About 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid

3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid (PubChem CID 54535403) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
PubChem CID54535403
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
SMILESCC(O)CCC1C(O)CC2C(=NOCCC(=O)O)CC21
InChIInChI=1S/C14H23NO5/c1-8(16)2-3-9-10-6-12(11(10)7-13(9)17)15-20-5-4-14(18)19/h8-11,13,16-17H,2-7H2,1H3,(H,18,19)
InChIKeyYZKPNPXRRNKVCW-UHFFFAOYSA-N
XLogP1.01
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731
3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54322579
4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
CID 54041044
4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
CID 54464592
3-(2-bicyclo[2.2.1]heptanylideneamino)oxypropanoic acid
CID 74968256
3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoic acid
CID 88693023
2-[[(2R,9aS)-2-hydroxy-1-[(3R)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 163564422
2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54429680
4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
CID 54296524
2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54518678

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The IUPAC name of 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid (CID 54535403) is 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The canonical SMILES for 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid is CC(O)CCC1C(O)CC2C(=NOCCC(=O)O)CC21.
What is the InChIKey of 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The InChIKey is YZKPNPXRRNKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-8(16)2-3-9-10-6-12(11(10)7-13(9)17)15-20-5-4-14(18)19/h8-11,13,16-17H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid is sourced from PubChem (CID 54535403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).