methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate

C12H17F3N2O4 — CID 131749569

IUPACmethyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)C(=O)N[C@H](C)C(F)(F)F)[C@H]1C
InChIInChI=1S/C12H17F3N2O4/c1-6-8(11(20)21-3)4-5-17(6)10(19)9(18)16-7(2)12(13,14)15/h6-8H,4-5H2,1-3H3,(H,16,18)/t6-,7+,8-/m0/s1
InChIKeyCHZLJCLBASWAMT-RNJXMRFFSA-N
MW310.27 g/mol
LogP0.46
Rot. Bonds2

About methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate

methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate (PubChem CID 131749569) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate
PubChem CID131749569
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Namemethyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)C(=O)N[C@H](C)C(F)(F)F)[C@H]1C
InChIInChI=1S/C12H17F3N2O4/c1-6-8(11(20)21-3)4-5-17(6)10(19)9(18)16-7(2)12(13,14)15/h6-8H,4-5H2,1-3H3,(H,16,18)/t6-,7+,8-/m0/s1
InChIKeyCHZLJCLBASWAMT-RNJXMRFFSA-N
XLogP0.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate (CID 131749569) is methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(C(=O)C(=O)N[C@H](C)C(F)(F)F)[C@H]1C.
What is the InChIKey of methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate?
The InChIKey is CHZLJCLBASWAMT-RNJXMRFFSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-6-8(11(20)21-3)4-5-17(6)10(19)9(18)16-7(2)12(13,14)15/h6-8H,4-5H2,1-3H3,(H,16,18)/t6-,7+,8-/m0/s1.
What are the key properties of methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate?
methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate has a molecular weight of 310.27 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 131749569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).