tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate

C13H18F3NO5 — CID 24797047

IUPACtert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate
SMILESCOC(=O)C[C@H]1CN(C(=O)C(F)(F)F)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3NO5/c1-12(2,3)22-10(19)9-7(5-8(18)21-4)6-17(9)11(20)13(14,15)16/h7,9H,5-6H2,1-4H3/t7-,9+/m0/s1
InChIKeyURRAWHRMYIWTTF-IONNQARKSA-N
MW325.28 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate

tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate (PubChem CID 24797047) has the molecular formula C13H18F3NO5 and a molecular weight of 325.28 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate
PubChem CID24797047
Molecular FormulaC13H18F3NO5
Molecular Weight325.28 g/mol
Exact Mass325.11
IUPAC Nametert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate
SMILESCOC(=O)C[C@H]1CN(C(=O)C(F)(F)F)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3NO5/c1-12(2,3)22-10(19)9-7(5-8(18)21-4)6-17(9)11(20)13(14,15)16/h7,9H,5-6H2,1-4H3/t7-,9+/m0/s1
InChIKeyURRAWHRMYIWTTF-IONNQARKSA-N
XLogP1.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]acetate
CID 85167368
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 124662507
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045648
tert-butyl (5S)-2-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperidine-1-carboxylate
CID 163547401
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate (CID 24797047) is tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate is COC(=O)C[C@H]1CN(C(=O)C(F)(F)F)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate?
The InChIKey is URRAWHRMYIWTTF-IONNQARKSA-N. The full InChI is InChI=1S/C13H18F3NO5/c1-12(2,3)22-10(19)9-7(5-8(18)21-4)6-17(9)11(20)13(14,15)16/h7,9H,5-6H2,1-4H3/t7-,9+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate?
tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate has a molecular weight of 325.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate is sourced from PubChem (CID 24797047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).