2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid

C12H19F3N2O3 — CID 106744460

IUPAC2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-8-7-9(10(18)19)3-6-17(8)11(20)16-5-2-4-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyIRUVVPNVBRWINA-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.22
Rot. Bonds4

About 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid

2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 106744460) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID106744460
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-8-7-9(10(18)19)3-6-17(8)11(20)16-5-2-4-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyIRUVVPNVBRWINA-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744540
1-[3-(diethylamino)propylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106743904
1-[(4-ethoxy-4-oxobutyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744370
cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173658
2-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106744591
1-(tert-butylcarbamoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742306
1-(2-cyclopropylpropylcarbamoyl)-2-methylpiperidine-4-carboxylic acid
CID 106744532
2-methyl-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 106744198
2-methyl-1-[(2-methylcyclopropyl)carbamoyl]piperidine-4-carboxylic acid
CID 106744253
2-methyl-1-(2-pyrrolidin-1-ylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 106744451
1-[2-(cyclopenten-1-yl)ethylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106178428
2-methyl-1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 114116876

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid (CID 106744460) is 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is IRUVVPNVBRWINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-8-7-9(10(18)19)3-6-17(8)11(20)16-5-2-4-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid?
2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106744460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).