3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO3 — CID 2933650

IUPAC3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCCCCC1
InChIInChI=1S/C15H21NO3/c17-14(16-7-3-1-2-4-8-16)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,1-4,7-9H2,(H,18,19)
InChIKeyBCXDAYVGRBLLJD-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.91
Rot. Bonds2

About 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2933650) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2933650
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCCCCC1
InChIInChI=1S/C15H21NO3/c17-14(16-7-3-1-2-4-8-16)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,1-4,7-9H2,(H,18,19)
InChIKeyBCXDAYVGRBLLJD-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2933650) is 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BCXDAYVGRBLLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-14(16-7-3-1-2-4-8-16)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,1-4,7-9H2,(H,18,19).
What are the key properties of 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2933650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).