(2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

C11H17F3N2O4 — CID 107840301

IUPAC(2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-2-5-16(6-3-7)10(20)15-4-1-8(17)9(18)19/h7-8,17H,1-6H2,(H,15,20)(H,18,19)/t8-/m0/s1
InChIKeyXBJTWNRHHVHORY-QMMMGPOBSA-N
MW298.26 g/mol
LogP0.81
Rot. Bonds4

About (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 107840301) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID107840301
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-2-5-16(6-3-7)10(20)15-4-1-8(17)9(18)19/h7-8,17H,1-6H2,(H,15,20)(H,18,19)/t8-/m0/s1
InChIKeyXBJTWNRHHVHORY-QMMMGPOBSA-N
XLogP0.81
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(Trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65531373
2-Hydroxy-3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 66166589
2-Hydroxy-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 66166590
(2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839306
2-Hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107839318
2-Hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 107839792
(2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 107839793
2-Hydroxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107840298
(2S)-2-hydroxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107840299
2-Hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107840300
(2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 107840664
4-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107841575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 107840301) is (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is O=C(O)[C@@H](O)CCNC(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is XBJTWNRHHVHORY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)7-2-5-16(6-3-7)10(20)15-4-1-8(17)9(18)19/h7-8,17H,1-6H2,(H,15,20)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 107840301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).