2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid

C12H20F3N3O3 — CID 106814097

IUPAC2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c13-12(14,15)8-17-10(19)7-18-3-1-2-9(6-18)4-16-5-11(20)21/h9,16H,1-8H2,(H,17,19)(H,20,21)
InChIKeyXTORUUOIDSUFPQ-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.05
Rot. Bonds7

About 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid

2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid (PubChem CID 106814097) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid
PubChem CID106814097
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c13-12(14,15)8-17-10(19)7-18-3-1-2-9(6-18)4-16-5-11(20)21/h9,16H,1-8H2,(H,17,19)(H,20,21)
InChIKeyXTORUUOIDSUFPQ-UHFFFAOYSA-N
XLogP0.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 63241706
2-[3-[1-(methylamino)ethyl]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55256658
4-[[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79532320
2-[(4-hydroxycyclohexyl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106133433
N-(2-aminoethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxamide
CID 63252834
2-[3-(ethylaminomethyl)piperidin-1-yl]-N-propylacetamide
CID 63848807
N-[(1-ethylpiperidin-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 83982976
2-[3-(methylamino)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
CID 119905819
2-[4-(aminomethyl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492407
2-[(3R)-3-phenylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95317472
2-[3-(ethylaminomethyl)piperidin-1-yl]-N-methylacetamide
CID 63849498
3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 43466550

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid (CID 106814097) is 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(CC(=O)NCC(F)(F)F)C1.
What is the InChIKey of 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid?
The InChIKey is XTORUUOIDSUFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c13-12(14,15)8-17-10(19)7-18-3-1-2-9(6-18)4-16-5-11(20)21/h9,16H,1-8H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid?
2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106814097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).