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

C11H18F3NO4 — CID 101396199

IUPACethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C[C@@H](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)/t7-/m1/s1
InChIKeyZONGJNNSYPZTLQ-SSDOTTSWSA-N
MW285.26 g/mol
LogP2.40
Rot. Bonds4

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

ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 101396199) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID101396199
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Nameethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C[C@@H](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)/t7-/m1/s1
InChIKeyZONGJNNSYPZTLQ-SSDOTTSWSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 101396199) is ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ZONGJNNSYPZTLQ-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of ethyl (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl (3R)-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 (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 101396199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).