2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid

C12H19F3N2O3 — CID 115428902

IUPAC2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)N1CCC(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-11(2,9(18)19)7-16-10(20)17-5-3-8(4-6-17)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeySATJFPOKZRANCU-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.08
Rot. Bonds3

About 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid

2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 115428902) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
PubChem CID115428902
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)N1CCC(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-11(2,9(18)19)7-16-10(20)17-5-3-8(4-6-17)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeySATJFPOKZRANCU-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 146586371
(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid
CID 150587724
N,N-dimethyl-2,7-diazaspiro[3.5]nonane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175843885
1-(2,2,2-Trifluoroethylcarbamoyl)piperidine-4-carboxylic acid
CID 43135809
1-(3,3,3-Trifluoropropylcarbamoyl)piperidine-4-carboxylic acid
CID 55175146
2-Methyl-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62969519
4-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-4-carboxylic acid
CID 63123399
4-Ethyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126792
4-Methyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-4-carboxylic acid
CID 63227462
4-Ethyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-4-carboxylic acid
CID 63227736
2-[[[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]amino]methyl]butanoic acid
CID 65226297
3-Methyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530020

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid (CID 115428902) is 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid is CC(C)(CNC(=O)N1CCC(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is SATJFPOKZRANCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(2,9(18)19)7-16-10(20)17-5-3-8(4-6-17)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid?
2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 115428902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).