(7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

C21H25NO3 — CID 71022934

IUPAC(7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESNC1C2CCC1C(OC(=O)CC1CC3C=CC1O3)(c1ccccc1)C2
InChIInChI=1S/C21H25NO3/c22-20-13-6-8-17(20)21(12-13,15-4-2-1-3-5-15)25-19(23)11-14-10-16-7-9-18(14)24-16/h1-5,7,9,13-14,16-18,20H,6,8,10-12,22H2
InChIKeyOGXKRNNITQRDGD-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.92
Rot. Bonds4

About (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

(7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (PubChem CID 71022934) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.

Molecular Properties

Compound Name(7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
PubChem CID71022934
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESNC1C2CCC1C(OC(=O)CC1CC3C=CC1O3)(c1ccccc1)C2
InChIInChI=1S/C21H25NO3/c22-20-13-6-8-17(20)21(12-13,15-4-2-1-3-5-15)25-19(23)11-14-10-16-7-9-18(14)24-16/h1-5,7,9,13-14,16-18,20H,6,8,10-12,22H2
InChIKeyOGXKRNNITQRDGD-UHFFFAOYSA-N
XLogP2.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The IUPAC name of (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (CID 71022934) is (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.
What is the SMILES notation for (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The canonical SMILES for (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is NC1C2CCC1C(OC(=O)CC1CC3C=CC1O3)(c1ccccc1)C2.
What is the InChIKey of (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The InChIKey is OGXKRNNITQRDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c22-20-13-6-8-17(20)21(12-13,15-4-2-1-3-5-15)25-19(23)11-14-10-16-7-9-18(14)24-16/h1-5,7,9,13-14,16-18,20H,6,8,10-12,22H2.
What are the key properties of (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
(7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate has a molecular weight of 339.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is sourced from PubChem (CID 71022934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).