2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid

C21H36FN3O3 — CID 155407818

IUPAC2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(N(CC(C)(C)F)C(C)=O)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C21H36FN3O3/c1-5-17-18(12-21(17)8-11-24(14-21)19(27)28)23-9-6-16(7-10-23)25(15(2)26)13-20(3,4)22/h16-18H,5-14H2,1-4H3,(H,27,28)
InChIKeyOIIFTYICOXSAGC-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid

2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 155407818) has the molecular formula C21H36FN3O3 and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
PubChem CID155407818
Molecular FormulaC21H36FN3O3
Molecular Weight397.54 g/mol
Exact Mass397.27
IUPAC Name2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(N(CC(C)(C)F)C(C)=O)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C21H36FN3O3/c1-5-17-18(12-21(17)8-11-24(14-21)19(27)28)23-9-6-16(7-10-23)25(15(2)26)13-20(3,4)22/h16-18H,5-14H2,1-4H3,(H,27,28)
InChIKeyOIIFTYICOXSAGC-UHFFFAOYSA-N
XLogP3.22
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?
The IUPAC name of 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid (CID 155407818) is 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid.
What is the SMILES notation for 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?
The canonical SMILES for 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid is CCC1C(N2CCC(N(CC(C)(C)F)C(C)=O)CC2)CC12CCN(C(=O)O)C2.
What is the InChIKey of 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?
The InChIKey is OIIFTYICOXSAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN3O3/c1-5-17-18(12-21(17)8-11-24(14-21)19(27)28)23-9-6-16(7-10-23)25(15(2)26)13-20(3,4)22/h16-18H,5-14H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?
2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 397.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 155407818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).