ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C11H18F3NO4 — CID 90425763

IUPACethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-5-18-8(16)6-7(11(12,13)14)15-9(17)19-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyZONGJNNSYPZTLQ-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.40
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 90425763) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID90425763
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Nameethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-5-18-8(16)6-7(11(12,13)14)15-9(17)19-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyZONGJNNSYPZTLQ-UHFFFAOYSA-N
XLogP2.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

Ethyl 3-{[(tert-butoxy)carbonyl]amino}propanoate
CID 15933116
(R,S)-Boc-3-amino-4,4,4-trifluoro-butyric acid
CID 45792556
tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate
CID 59184575
tert-Butyl (S)-3-(Boc-amino)-4-iodobutanoate
CID 86222841
Ethyl 3-{[(tert-butoxy)carbonyl]amino}-2,2-difluoropropanoate
CID 86222896
tert-butyl (3R)-3-(((tert-butoxy)carbonyl)amino)-4-iodobutanoate
CID 87557209
Methyl (R)-2-((tert-butoxycarbonyl)amino)-4,4-difluorobutanoate
CID 141131677
Ethyl (S)-2-((tert-butoxycarbonyl)amino)-4-fluorobutanoate
CID 163211674
tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate
CID 103595914
Ethyl 4-((tert-butoxycarbonyl)amino)-2,2-difluorobutanoate
CID 11414473
methyl (2S,3S)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101548672
Ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate
CID 164675139

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 90425763) is ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ZONGJNNSYPZTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-5-18-8(16)6-7(11(12,13)14)15-9(17)19-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17).
What are the key properties of ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 285.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 90425763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).