3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H29NO3 — CID 2933917

IUPAC3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO3/c1-11(21-8-12-4-13(9-21)6-14(5-12)10-21)22-19(23)17-15-2-3-16(7-15)18(17)20(24)25/h2-3,11-18H,4-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyBKBURQLOAICCLM-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.23
Rot. Bonds4

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

3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2933917) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2933917
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO3/c1-11(21-8-12-4-13(9-21)6-14(5-12)10-21)22-19(23)17-15-2-3-16(7-15)18(17)20(24)25/h2-3,11-18H,4-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyBKBURQLOAICCLM-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.23
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 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2933917) is 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(NC(=O)C1C2C=CC(C2)C1C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BKBURQLOAICCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-11(21-8-12-4-13(9-21)6-14(5-12)10-21)22-19(23)17-15-2-3-16(7-15)18(17)20(24)25/h2-3,11-18H,4-10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 343.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2933917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).