methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 171338220

IUPACmethyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1(C)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-6(3-7-4-6)5(8)9-2;3-2(4,5)1(6)7/h7H,3-4H2,1-2H3;(H,6,7)
InChIKeyCOTNXGNMFJDCRI-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.40
Rot. Bonds1

About methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid

methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 171338220) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID171338220
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Namemethyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1(C)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-6(3-7-4-6)5(8)9-2;3-2(4,5)1(6)7/h7H,3-4H2,1-2H3;(H,6,7)
InChIKeyCOTNXGNMFJDCRI-UHFFFAOYSA-N
XLogP0.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2,2-dimethyl-3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 79629821
(Azetidin-3-yl)methyl acetate; trifluoroacetic acid
CID 155821890
Methyl 3-(fluoromethyl)azetidine-3-carboxylate hydrochloride
CID 170913019
Methyl 3-(3-methylazetidin-3-yl)prop-2-ynoate, trifluoroacetic acid
CID 170915484
Methyl 3-ethynylazetidine-3-carboxylate, trifluoroacetic acid
CID 177798202
Methyl 3-fluoroazetidine-3-carboxylate
CID 72207944
3-(Trifluoromethyl)azetidine-3-carboxylic acid
CID 105433991
3-Fluoro-3-(methoxymethyl)azetidine; trifluoroacetic acid
CID 127263312
Azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid
CID 129031019
Diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid
CID 129031020
Ethyl azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 146314110
Methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 172769402

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 171338220) is methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1(C)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is COTNXGNMFJDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-6(3-7-4-6)5(8)9-2;3-2(4,5)1(6)7/h7H,3-4H2,1-2H3;(H,6,7).
What are the key properties of methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171338220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).