3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid

C10H16F3NO3 — CID 80995914

IUPAC3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid
SMILESCOCC1CCN(CC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO3/c1-17-6-7-2-3-14(4-7)5-8(9(15)16)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyKKKHBBYAJBSRMH-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.22
Rot. Bonds5

About 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid

3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid (PubChem CID 80995914) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid
PubChem CID80995914
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid
SMILESCOCC1CCN(CC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO3/c1-17-6-7-2-3-14(4-7)5-8(9(15)16)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyKKKHBBYAJBSRMH-UHFFFAOYSA-N
XLogP1.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoic acid
CID 64599478
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 103535276
2-[(3-aminopiperidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996528
methyl 2-amino-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoate
CID 64583945
2-[3-(methoxymethyl)pyrrolidin-1-yl]acetic acid
CID 64599596
(3S)-3-(methoxymethyl)-1-(2-methylpropyl)pyrrolidine
CID 89358409
1,1,1-trifluoro-3-[3-(methoxymethyl)piperidin-1-yl]propan-2-ol
CID 104567152
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(methylamino)propanoate
CID 64582141
3-[3-(methoxymethyl)pyrrolidin-1-yl]propane-1,2-diol
CID 115773044
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
CID 80995891
1-(2-bromo-3,3,3-trifluoropropyl)-3-(methoxymethyl)piperidine
CID 106588378
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(propylamino)propanoate
CID 64583946

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid (CID 80995914) is 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid is COCC1CCN(CC(C(=O)O)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid?
The InChIKey is KKKHBBYAJBSRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-17-6-7-2-3-14(4-7)5-8(9(15)16)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid is sourced from PubChem (CID 80995914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).