(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C13H21NO3 — CID 70411400

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESC1C[C@@H]2[C@@H]([C@@H]([C@H]1O2)C/C=C\CCCC(=O)O)N
InChIInChI=1S/C13H21NO3/c14-13-9(10-7-8-11(13)17-10)5-3-1-2-4-6-12(15)16/h1,3,9-11,13H,2,4-8,14H2,(H,15,16)/b3-1-/t9-,10+,11-,13-/m1/s1
InChIKeyFPTUVHBVTHXAFX-CYAAGYDHSA-N
MW239.31 g/mol
LogP-1.30
Rot. Bonds6

About (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70411400) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70411400
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESC1C[C@@H]2[C@@H]([C@@H]([C@H]1O2)C/C=C\CCCC(=O)O)N
InChIInChI=1S/C13H21NO3/c14-13-9(10-7-8-11(13)17-10)5-3-1-2-4-6-12(15)16/h1,3,9-11,13H,2,4-8,14H2,(H,15,16)/b3-1-/t9-,10+,11-,13-/m1/s1
InChIKeyFPTUVHBVTHXAFX-CYAAGYDHSA-N
XLogP-1.30
TPSA72.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity303

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70411400) is (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is C1C[C@@H]2[C@@H]([C@@H]([C@H]1O2)C/C=C\CCCC(=O)O)N.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is FPTUVHBVTHXAFX-CYAAGYDHSA-N. The full InChI is InChI=1S/C13H21NO3/c14-13-9(10-7-8-11(13)17-10)5-3-1-2-4-6-12(15)16/h1,3,9-11,13H,2,4-8,14H2,(H,15,16)/b3-1-/t9-,10+,11-,13-/m1/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 239.31 g/mol, XLogP of -1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70411400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).