4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C18H27NO3 — CID 166251829

IUPAC4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NC12CCC(C(=O)O)(CC1)CC2)C1CC/C=C\CCC1
InChIInChI=1S/C18H27NO3/c20-15(14-6-4-2-1-3-5-7-14)19-18-11-8-17(9-12-18,10-13-18)16(21)22/h1-2,14H,3-13H2,(H,19,20)(H,21,22)/b2-1-
InChIKeyBKHNATDGSKADLR-UPHRSURJSA-N
MW305.42 g/mol
LogP3.42
Rot. Bonds3

About 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166251829) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166251829
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NC12CCC(C(=O)O)(CC1)CC2)C1CC/C=C\CCC1
InChIInChI=1S/C18H27NO3/c20-15(14-6-4-2-1-3-5-7-14)19-18-11-8-17(9-12-18,10-13-18)16(21)22/h1-2,14H,3-13H2,(H,19,20)(H,21,22)/b2-1-
InChIKeyBKHNATDGSKADLR-UPHRSURJSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166251829) is 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NC12CCC(C(=O)O)(CC1)CC2)C1CC/C=C\CCC1.
What is the InChIKey of 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is BKHNATDGSKADLR-UPHRSURJSA-N. The full InChI is InChI=1S/C18H27NO3/c20-15(14-6-4-2-1-3-5-7-14)19-18-11-8-17(9-12-18,10-13-18)16(21)22/h1-2,14H,3-13H2,(H,19,20)(H,21,22)/b2-1-.
What are the key properties of 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166251829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).