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

C11H17F3N2O3 — CID 122018174

IUPAC3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)7-8-2-5-16(6-3-8)10(19)15-4-1-9(17)18/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyIIKUEYDIBVGMMQ-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.84
Rot. Bonds4

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

3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018174) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid
PubChem CID122018174
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)7-8-2-5-16(6-3-8)10(19)15-4-1-9(17)18/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyIIKUEYDIBVGMMQ-UHFFFAOYSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-4-yl]propanoic acid
CID 62211698
3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799133
3-[(4-tert-butyl-3-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 122017885
3-[1-(but-3-enylcarbamoyl)piperidin-4-yl]propanoic acid
CID 113465876
3-[[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]amino]propanoic acid
CID 122019443
3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid
CID 122018365
6-[(4-ethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 61421416
7-[(4-ethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 61421852
4-[[4-(3-methylbutyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022214
6-[(4-ethylpiperidine-1-carbonyl)amino]-4,4-dimethylhexanoic acid
CID 65290004
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 61203101
2-[1-(propylcarbamoyl)piperidin-4-yl]acetic acid
CID 29080141

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid (CID 122018174) is 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCC(CC(F)(F)F)CC1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is IIKUEYDIBVGMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)7-8-2-5-16(6-3-8)10(19)15-4-1-9(17)18/h8H,1-7H2,(H,15,19)(H,17,18).
What are the key properties of 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid?
3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).