(2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

C12H19F3N2O3S — CID 104910402

IUPAC(2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCC(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H19F3N2O3S/c1-21-7-4-9(10(18)19)16-11(20)17-5-2-8(3-6-17)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)/t9-/m1/s1
InChIKeyDXBNQOILLNNXKD-SECBINFHSA-N
MW328.36 g/mol
LogP2.18
Rot. Bonds5

About (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 104910402) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID104910402
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name(2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCC(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H19F3N2O3S/c1-21-7-4-9(10(18)19)16-11(20)17-5-2-8(3-6-17)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)/t9-/m1/s1
InChIKeyDXBNQOILLNNXKD-SECBINFHSA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 104910402) is (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is CSCC[C@@H](NC(=O)N1CCC(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is DXBNQOILLNNXKD-SECBINFHSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c1-21-7-4-9(10(18)19)16-11(20)17-5-2-8(3-6-17)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 328.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104910402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).