methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid

C10H12F3NO4 — CID 170915484

IUPACmethyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C#CC1(C)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11NO2.C2HF3O2/c1-8(5-9-6-8)4-3-7(10)11-2;3-2(4,5)1(6)7/h9H,5-6H2,1-2H3;(H,6,7)
InChIKeyLSUWANRLBAWWCD-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.41
Rot. Bonds

About methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid

methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid (PubChem CID 170915484) has the molecular formula C10H12F3NO4 and a molecular weight of 267.20 g/mol. Its IUPAC name is methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid
PubChem CID170915484
Molecular FormulaC10H12F3NO4
Molecular Weight267.20 g/mol
Exact Mass267.07
IUPAC Namemethyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C#CC1(C)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11NO2.C2HF3O2/c1-8(5-9-6-8)4-3-7(10)11-2;3-2(4,5)1(6)7/h9H,5-6H2,1-2H3;(H,6,7)
InChIKeyLSUWANRLBAWWCD-UHFFFAOYSA-N
XLogP0.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid (CID 170915484) is methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid is COC(=O)C#CC1(C)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid?
The InChIKey is LSUWANRLBAWWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C2HF3O2/c1-8(5-9-6-8)4-3-7(10)11-2;3-2(4,5)1(6)7/h9H,5-6H2,1-2H3;(H,6,7).
What are the key properties of methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid?
methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid has a molecular weight of 267.20 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170915484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).