methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid

C11H18F3NO4 — CID 175791959

IUPACmethyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)(C)[C@@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO2.C2HF3O2/c1-9(2,8(11)12-3)7-4-5-10-6-7;3-2(4,5)1(6)7/h7,10H,4-6H2,1-3H3;(H,6,7)/t7-;/m1./s1
InChIKeyUOKXUAVGBJDPIX-OGFXRTJISA-N
MW285.26 g/mol
LogP1.43
Rot. Bonds2

About methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid

methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 175791959) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid
PubChem CID175791959
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Namemethyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)(C)[C@@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO2.C2HF3O2/c1-9(2,8(11)12-3)7-4-5-10-6-7;3-2(4,5)1(6)7/h7,10H,4-6H2,1-3H3;(H,6,7)/t7-;/m1./s1
InChIKeyUOKXUAVGBJDPIX-OGFXRTJISA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid (CID 175791959) is methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid is COC(=O)C(C)(C)[C@@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is UOKXUAVGBJDPIX-OGFXRTJISA-N. The full InChI is InChI=1S/C9H17NO2.C2HF3O2/c1-9(2,8(11)12-3)7-4-5-10-6-7;3-2(4,5)1(6)7/h7,10H,4-6H2,1-3H3;(H,6,7)/t7-;/m1./s1.
What are the key properties of methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid?
methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 285.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175791959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).