4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C18H27NO4 — CID 166289999

IUPAC4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC1CCC(C2CC2)O1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C18H27NO4/c20-15(11-13-3-4-14(23-13)12-1-2-12)19-18-8-5-17(6-9-18,7-10-18)16(21)22/h12-14H,1-11H2,(H,19,20)(H,21,22)
InChIKeyPWRZAXLBSAHBSG-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.63
Rot. Bonds5

About 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166289999) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166289999
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC1CCC(C2CC2)O1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C18H27NO4/c20-15(11-13-3-4-14(23-13)12-1-2-12)19-18-8-5-17(6-9-18,7-10-18)16(21)22/h12-14H,1-11H2,(H,19,20)(H,21,22)
InChIKeyPWRZAXLBSAHBSG-UHFFFAOYSA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166289999) is 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(CC1CCC(C2CC2)O1)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is PWRZAXLBSAHBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c20-15(11-13-3-4-14(23-13)12-1-2-12)19-18-8-5-17(6-9-18,7-10-18)16(21)22/h12-14H,1-11H2,(H,19,20)(H,21,22).
What are the key properties of 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166289999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).