methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate

C13H19F3N2O4 — CID 15227994

IUPACmethyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H19F3N2O4/c1-7(2)9(17-12(21)13(14,15)16)10(19)18-6-4-5-8(18)11(20)22-3/h7-9H,4-6H2,1-3H3,(H,17,21)/t8-,9-/m0/s1
InChIKeyABQCXKPCYJZHFP-IUCAKERBSA-N
MW324.30 g/mol
LogP0.85
Rot. Bonds4

About methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 15227994) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID15227994
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Namemethyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H19F3N2O4/c1-7(2)9(17-12(21)13(14,15)16)10(19)18-6-4-5-8(18)11(20)22-3/h7-9H,4-6H2,1-3H3,(H,17,21)/t8-,9-/m0/s1
InChIKeyABQCXKPCYJZHFP-IUCAKERBSA-N
XLogP0.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

H-Leu-Ala-Pro-OH
CID 9835925
(2S)-1-[(2S)-2-azaniumyl-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 11893568
Leu-Ala-Pro
CID 7408255
N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
L-Valyl-L-alanyl-L-proline
CID 11858290
(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 11862120
Leu-Gly-Pro
CID 439585
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 9839270
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 9921908
Ile-Ala-Pro
CID 11358480
L-Proline, L-valylglycyl-
CID 11990217
H-D-Pyr-D-Leu-D-Pro-OMe
CID 44377252

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate (CID 15227994) is methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ABQCXKPCYJZHFP-IUCAKERBSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c1-7(2)9(17-12(21)13(14,15)16)10(19)18-6-4-5-8(18)11(20)22-3/h7-9H,4-6H2,1-3H3,(H,17,21)/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 324.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15227994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).