4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

C18H27NO3 — CID 166289997

IUPAC4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC1CCC=CCC1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C18H27NO3/c20-15(13-14-5-3-1-2-4-6-14)19-18-10-7-17(8-11-18,9-12-18)16(21)22/h1-2,14H,3-13H2,(H,19,20)(H,21,22)
InChIKeySXNFHMOEQZXEKZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.42
Rot. Bonds4

About 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166289997) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166289997
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC1CCC=CCC1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C18H27NO3/c20-15(13-14-5-3-1-2-4-6-14)19-18-10-7-17(8-11-18,9-12-18)16(21)22/h1-2,14H,3-13H2,(H,19,20)(H,21,22)
InChIKeySXNFHMOEQZXEKZ-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
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 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166289997) is 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(CC1CCC=CCC1)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is SXNFHMOEQZXEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c20-15(13-14-5-3-1-2-4-6-14)19-18-10-7-17(8-11-18,9-12-18)16(21)22/h1-2,14H,3-13H2,(H,19,20)(H,21,22).
What are the key properties of 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166289997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).