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

C19H31F2N3O3 — CID 155407789

IUPAC2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(N(CC(F)F)C(C)=O)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C19H31F2N3O3/c1-3-15-16(10-19(15)6-9-23(12-19)18(26)27)22-7-4-14(5-8-22)24(13(2)25)11-17(20)21/h14-17H,3-12H2,1-2H3,(H,26,27)
InChIKeyZTZGZIWIXPMNDT-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.73
Rot. Bonds5

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

2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 155407789) has the molecular formula C19H31F2N3O3 and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
PubChem CID155407789
Molecular FormulaC19H31F2N3O3
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Name2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(N(CC(F)F)C(C)=O)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C19H31F2N3O3/c1-3-15-16(10-19(15)6-9-23(12-19)18(26)27)22-7-4-14(5-8-22)24(13(2)25)11-17(20)21/h14-17H,3-12H2,1-2H3,(H,26,27)
InChIKeyZTZGZIWIXPMNDT-UHFFFAOYSA-N
XLogP2.73
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?
The IUPAC name of 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid (CID 155407789) is 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid.
What is the SMILES notation for 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?
The canonical SMILES for 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid is CCC1C(N2CCC(N(CC(F)F)C(C)=O)CC2)CC12CCN(C(=O)O)C2.
What is the InChIKey of 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?
The InChIKey is ZTZGZIWIXPMNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N3O3/c1-3-15-16(10-19(15)6-9-23(12-19)18(26)27)22-7-4-14(5-8-22)24(13(2)25)11-17(20)21/h14-17H,3-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?
2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 387.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 155407789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).