methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H24FNO5 — CID 88574606

IUPACmethyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCF)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-14(15(20)22-4)11-12-5-7-13(8-6-12)23-10-9-18/h5-8,14H,9-11H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyXHZFTUXTZPNJGE-AWEZNQCLSA-N
MW341.38 g/mol
LogP2.64
Rot. Bonds7

About methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 88574606) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID88574606
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Namemethyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCF)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-14(15(20)22-4)11-12-5-7-13(8-6-12)23-10-9-18/h5-8,14H,9-11H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyXHZFTUXTZPNJGE-AWEZNQCLSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 88574606) is methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(OCCF)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XHZFTUXTZPNJGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-14(15(20)22-4)11-12-5-7-13(8-6-12)23-10-9-18/h5-8,14H,9-11H2,1-4H3,(H,19,21)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 341.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 88574606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).