(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

C11H17F3N2O4 — CID 104966362

IUPAC(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H17F3N2O4/c1-6(17)8(9(18)19)15-10(20)16-4-2-3-7(5-16)11(12,13)14/h6-8,17H,2-5H2,1H3,(H,15,20)(H,18,19)/t6-,7?,8+/m1/s1
InChIKeyXVFVYSXENYHWKH-QUFPSDLASA-N
MW298.26 g/mol
LogP0.80
Rot. Bonds3

About (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 104966362) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID104966362
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H17F3N2O4/c1-6(17)8(9(18)19)15-10(20)16-4-2-3-7(5-16)11(12,13)14/h6-8,17H,2-5H2,1H3,(H,15,20)(H,18,19)/t6-,7?,8+/m1/s1
InChIKeyXVFVYSXENYHWKH-QUFPSDLASA-N
XLogP0.80
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[(3-aminopiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965949
(2S,3R)-3-hydroxy-2-[[3-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 103197172
(2R)-4-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107828179
3-hydroxy-2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]butanoic acid
CID 115535272
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408514
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
CID 104966476
(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966194
(3R)-N-[(1R,2R)-2-methylcyclopropyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 100844708
N-(2-methylcyclopropyl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 56825754

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 104966362) is (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is XVFVYSXENYHWKH-QUFPSDLASA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-6(17)8(9(18)19)15-10(20)16-4-2-3-7(5-16)11(12,13)14/h6-8,17H,2-5H2,1H3,(H,15,20)(H,18,19)/t6-,7?,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104966362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).