methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride

C15H18ClF3N2O3S — CID 25055827

IUPACmethyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C15H17F3N2O3S.ClH/c1-23-15(22)14-20(2-3-24-14)13(21)6-9(19)4-8-5-11(17)12(18)7-10(8)16;/h5,7,9,14H,2-4,6,19H2,1H3;1H/t9-,14?;/m1./s1
InChIKeyZFARZBFCWQXUEO-QNAPOOHRSA-N
MW398.83 g/mol
LogP1.86
Rot. Bonds5

About methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride

methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride (PubChem CID 25055827) has the molecular formula C15H18ClF3N2O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride
PubChem CID25055827
Molecular FormulaC15H18ClF3N2O3S
Molecular Weight398.83 g/mol
Exact Mass398.07
IUPAC Namemethyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C15H17F3N2O3S.ClH/c1-23-15(22)14-20(2-3-24-14)13(21)6-9(19)4-8-5-11(17)12(18)7-10(8)16;/h5,7,9,14H,2-4,6,19H2,1H3;1H/t9-,14?;/m1./s1
InChIKeyZFARZBFCWQXUEO-QNAPOOHRSA-N
XLogP1.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride (CID 25055827) is methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride is COC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl.
What is the InChIKey of methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride?
The InChIKey is ZFARZBFCWQXUEO-QNAPOOHRSA-N. The full InChI is InChI=1S/C15H17F3N2O3S.ClH/c1-23-15(22)14-20(2-3-24-14)13(21)6-9(19)4-8-5-11(17)12(18)7-10(8)16;/h5,7,9,14H,2-4,6,19H2,1H3;1H/t9-,14?;/m1./s1.
What are the key properties of methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride?
methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride has a molecular weight of 398.83 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 25055827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).