methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate

C8H12F3NO2 — CID 67321112

IUPACmethyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-5(8(9,10)11)12-3-6(4-12)7(13)14-2/h5-6H,3-4H2,1-2H3
InChIKeyATUJZBNLEQCTSD-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.04
Rot. Bonds2

About methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate

methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate (PubChem CID 67321112) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate
PubChem CID67321112
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-5(8(9,10)11)12-3-6(4-12)7(13)14-2/h5-6H,3-4H2,1-2H3
InChIKeyATUJZBNLEQCTSD-UHFFFAOYSA-N
XLogP1.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1,1-Trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid
CID 67321115
1-(1,1,1-Trifluoropropan-2-yl)azetidine-3-carboxylic acid
CID 67322346
Ethyl 3-(3,3-difluoroazetidin-1-yl)propanoate
CID 153593741
Ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate
CID 167467952
Ethyl 1-(2,3,3-trifluoropropyl)azetidine-3-carboxylate
CID 175567747
Ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate
CID 53419041
Methyl 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60891398
Methyl 3-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 60891762
Methyl 2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanoate
CID 61604895
Methyl 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]propanoate
CID 61604965
Methyl 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoate
CID 61605019
Methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]-2-methylpropanoate
CID 61605040

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate?
The IUPAC name of methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate (CID 67321112) is methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate?
The canonical SMILES for methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate is COC(=O)C1CN(C(C)C(F)(F)F)C1.
What is the InChIKey of methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate?
The InChIKey is ATUJZBNLEQCTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-5(8(9,10)11)12-3-6(4-12)7(13)14-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate?
methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate has a molecular weight of 211.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,1,1-trifluoropropan-2-yl)azetidine-3-carboxylate is sourced from PubChem (CID 67321112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).