(2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate

C10H14F3NO3 — CID 175308593

IUPAC(2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
SMILESCC(C[C@@H]1CCCN1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-6(5-7-3-2-4-14-7)8(15)17-9(16)10(11,12)13/h6-7,14H,2-5H2,1H3/t6?,7-/m0/s1
InChIKeyOLSKZYXISWONOX-MLWJPKLSSA-N
MW253.22 g/mol
LogP1.40
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate

(2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate (PubChem CID 175308593) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
PubChem CID175308593
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name(2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
SMILESCC(C[C@@H]1CCCN1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-6(5-7-3-2-4-14-7)8(15)17-9(16)10(11,12)13/h6-7,14H,2-5H2,1H3/t6?,7-/m0/s1
InChIKeyOLSKZYXISWONOX-MLWJPKLSSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate (CID 175308593) is (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate is CC(C[C@@H]1CCCN1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The InChIKey is OLSKZYXISWONOX-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-6(5-7-3-2-4-14-7)8(15)17-9(16)10(11,12)13/h6-7,14H,2-5H2,1H3/t6?,7-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
(2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate has a molecular weight of 253.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 175308593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).