(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid

C21H36N2O3 — CID 134985440

IUPAC(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid
SMILESCCCCC[C@@H](O)/C=C/C1C2CC(NN2)C1C/C=C\CCCCC(=O)O
InChIInChI=1S/C21H36N2O3/c1-2-3-7-10-16(24)13-14-18-17(19-15-20(18)23-22-19)11-8-5-4-6-9-12-21(25)26/h5,8,13-14,16-20,22-24H,2-4,6-7,9-12,15H2,1H3,(H,25,26)/b8-5-,14-13+/t16-,17?,18?,19?,20?/m1/s1
InChIKeyHOVPSVVVEZZBBD-QHPZWZOOSA-N
MW364.53 g/mol
LogP3.56
Rot. Bonds13

About (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid

(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid (PubChem CID 134985440) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid.

Molecular Properties

Compound Name(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid
PubChem CID134985440
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid
SMILESCCCCC[C@@H](O)/C=C/C1C2CC(NN2)C1C/C=C\CCCCC(=O)O
InChIInChI=1S/C21H36N2O3/c1-2-3-7-10-16(24)13-14-18-17(19-15-20(18)23-22-19)11-8-5-4-6-9-12-21(25)26/h5,8,13-14,16-20,22-24H,2-4,6-7,9-12,15H2,1H3,(H,25,26)/b8-5-,14-13+/t16-,17?,18?,19?,20?/m1/s1
InChIKeyHOVPSVVVEZZBBD-QHPZWZOOSA-N
XLogP3.56
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E,5S)-7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 26250241
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid?
The IUPAC name of (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid (CID 134985440) is (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid.
What is the SMILES notation for (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid?
The canonical SMILES for (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid is CCCCC[C@@H](O)/C=C/C1C2CC(NN2)C1C/C=C\CCCCC(=O)O.
What is the InChIKey of (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid?
The InChIKey is HOVPSVVVEZZBBD-QHPZWZOOSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-2-3-7-10-16(24)13-14-18-17(19-15-20(18)23-22-19)11-8-5-4-6-9-12-21(25)26/h5,8,13-14,16-20,22-24H,2-4,6-7,9-12,15H2,1H3,(H,25,26)/b8-5-,14-13+/t16-,17?,18?,19?,20?/m1/s1.
What are the key properties of (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid?
(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid has a molecular weight of 364.53 g/mol, XLogP of 3.56, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid is sourced from PubChem (CID 134985440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).