methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate

C9H14F3NO4 — CID 65168435

IUPACmethyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NC(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO4/c1-5(2)6(7(14)16-3)13-8(15)17-4-9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyIWCPRXINDHLJLJ-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.47
Rot. Bonds4

About methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate

methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate (PubChem CID 65168435) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
PubChem CID65168435
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namemethyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NC(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO4/c1-5(2)6(7(14)16-3)13-8(15)17-4-9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyIWCPRXINDHLJLJ-UHFFFAOYSA-N
XLogP1.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate 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

3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 140799780
2,2,2-trifluoroethyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 142714214
2,2,2-trifluoroethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672142
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313
methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate
CID 78914945
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 65173497
2,2,2-trifluoroethyl N-(2-methoxypropyl)carbamate
CID 102701054
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
2,2,2-trifluoroethyl N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 60859368
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
2,2,2-trifluoroethyl N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 61068823

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate (CID 65168435) is methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate is COC(=O)C(NC(=O)OCC(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate?
The InChIKey is IWCPRXINDHLJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-5(2)6(7(14)16-3)13-8(15)17-4-9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15).
What are the key properties of methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate?
methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate has a molecular weight of 257.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate is sourced from PubChem (CID 65168435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).