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

C9H14F3NO4 — CID 164886552

IUPACmethyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCC1(C(=O)OC)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-3-7(4-8-5-7)6(9)10-2;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3;(H,6,7)
InChIKeyIPUYWCARVBHVCN-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.79
Rot. Bonds2

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

methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 164886552) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID164886552
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namemethyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCC1(C(=O)OC)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-3-7(4-8-5-7)6(9)10-2;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3;(H,6,7)
InChIKeyIPUYWCARVBHVCN-UHFFFAOYSA-N
XLogP0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(azetidin-3-yl)acetate; trifluoroacetic acid
CID 66521690
6-Oxa-2-azaspiro[3.4]octan-7-one, trifluoroacetic acid
CID 165949114
6-Oxa-2-azaspiro[3.4]octan-5-one; trifluoroacetic acid
CID 165668149
Methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 135382431
3-(1-Fluoroethyl)azetidine-3-carboxylic acid
CID 105429000
3-(2-Fluoropropan-2-yl)azetidine-3-carboxylic acid
CID 105431553
3-(1,1-Difluoroethyl)azetidine-3-carboxylic acid
CID 105432551
3-(2,2-Difluoroethyl)azetidine-3-carboxylic acid
CID 115012999
3-(2,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 130680367
Methyl 2-(3-methylazetidin-3-yl)acetate; trifluoroacetic acid
CID 165690403
Methyl 2-(3-cyanoazetidin-3-yl)acetate, trifluoroacetic acid
CID 165948310
Methyl 3-methylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 171338220

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 164886552) is methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid is CCC1(C(=O)OC)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is IPUYWCARVBHVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c1-3-7(4-8-5-7)6(9)10-2;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3;(H,6,7).
What are the key properties of methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164886552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).