4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C21H27NO3 — CID 166290016

IUPAC4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC1CC(c2ccccc2)C1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C21H27NO3/c23-18(14-15-12-17(13-15)16-4-2-1-3-5-16)22-21-9-6-20(7-10-21,8-11-21)19(24)25/h1-5,15,17H,6-14H2,(H,22,23)(H,24,25)
InChIKeyWUTRMRQQWNJKQW-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.86
Rot. Bonds5

About 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166290016) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166290016
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC1CC(c2ccccc2)C1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C21H27NO3/c23-18(14-15-12-17(13-15)16-4-2-1-3-5-16)22-21-9-6-20(7-10-21,8-11-21)19(24)25/h1-5,15,17H,6-14H2,(H,22,23)(H,24,25)
InChIKeyWUTRMRQQWNJKQW-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166290016) is 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(CC1CC(c2ccccc2)C1)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is WUTRMRQQWNJKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-18(14-15-12-17(13-15)16-4-2-1-3-5-16)22-21-9-6-20(7-10-21,8-11-21)19(24)25/h1-5,15,17H,6-14H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-phenylcyclobutyl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166290016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).