1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid

C13H21F3N2O4 — CID 122015957

IUPAC1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid
SMILESCCC(COCC(F)(F)F)NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O4/c1-2-10(7-22-8-13(14,15)16)17-12(21)18-5-3-9(4-6-18)11(19)20/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyKZOJNZNMPBQDKZ-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.85
Rot. Bonds6

About 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid

1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122015957) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122015957
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid
SMILESCCC(COCC(F)(F)F)NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O4/c1-2-10(7-22-8-13(14,15)16)17-12(21)18-5-3-9(4-6-18)11(19)20/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyKZOJNZNMPBQDKZ-UHFFFAOYSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-4,4-Difluoro-2-[(morpholine-4-carbonyl)-amino]-pentanoic acid
CID 57535378
4,4-Difluoro-2-(morpholine-4-carbonylamino)pentanoic acid
CID 68821926
1-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]piperidine-1,4-dicarboxamide
CID 56820938
Ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate
CID 60606634
1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 63832650
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 63834244
4-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
CID 63834772
4-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 63834776
(2S)-3-methyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530982
4-Methoxy-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530985
4-Hydroxy-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530988
4-[[4-(Trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 65531368

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid (CID 122015957) is 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid is CCC(COCC(F)(F)F)NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is KZOJNZNMPBQDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-2-10(7-22-8-13(14,15)16)17-12(21)18-5-3-9(4-6-18)11(19)20/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid?
1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 326.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2,2-trifluoroethoxy)butan-2-ylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122015957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).