(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate

C14H19F3N2O5S — CID 88764286

IUPAC(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(CCN)C(=O)N1CCC[C@H]1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O5S/c1-8(20)25-7-9(4-5-18)11(21)19-6-2-3-10(19)12(22)24-13(23)14(15,16)17/h9-10H,2-7,18H2,1H3/t9?,10-/m0/s1
InChIKeyAZAWRHUAZKYNEO-AXDSSHIGSA-N
MW384.38 g/mol
LogP0.85
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate (PubChem CID 88764286) has the molecular formula C14H19F3N2O5S and a molecular weight of 384.38 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate
PubChem CID88764286
Molecular FormulaC14H19F3N2O5S
Molecular Weight384.38 g/mol
Exact Mass384.10
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(CCN)C(=O)N1CCC[C@H]1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O5S/c1-8(20)25-7-9(4-5-18)11(21)19-6-2-3-10(19)12(22)24-13(23)14(15,16)17/h9-10H,2-7,18H2,1H3/t9?,10-/m0/s1
InChIKeyAZAWRHUAZKYNEO-AXDSSHIGSA-N
XLogP0.85
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate (CID 88764286) is (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate is CC(=O)SCC(CCN)C(=O)N1CCC[C@H]1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AZAWRHUAZKYNEO-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H19F3N2O5S/c1-8(20)25-7-9(4-5-18)11(21)19-6-2-3-10(19)12(22)24-13(23)14(15,16)17/h9-10H,2-7,18H2,1H3/t9?,10-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88764286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).