ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H24FNO5 — CID 54054267

IUPACethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)[C@H](CCOc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO5/c1-5-22-15(20)13(19-16(21)24-17(2,3)4)10-11-23-14-9-7-6-8-12(14)18/h6-9,13H,5,10-11H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyLVDBZDUYJJMGHW-ZDUSSCGKSA-N
MW341.38 g/mol
LogP3.05
Rot. Bonds7

About ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 54054267) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID54054267
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Nameethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)[C@H](CCOc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO5/c1-5-22-15(20)13(19-16(21)24-17(2,3)4)10-11-23-14-9-7-6-8-12(14)18/h6-9,13H,5,10-11H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyLVDBZDUYJJMGHW-ZDUSSCGKSA-N
XLogP3.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 54054267) is ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)[C@H](CCOc1ccccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LVDBZDUYJJMGHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24FNO5/c1-5-22-15(20)13(19-16(21)24-17(2,3)4)10-11-23-14-9-7-6-8-12(14)18/h6-9,13H,5,10-11H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 341.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(2-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 54054267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).