methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate

C22H26FNO5 — CID 126733707

IUPACmethyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate
SMILESCOC(=O)C(OCc1ccccc1)C(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C22H26FNO5/c1-22(2,3)29-21(26)24-18(16-12-8-9-13-17(16)23)19(20(25)27-4)28-14-15-10-6-5-7-11-15/h5-13,18-19H,14H2,1-4H3,(H,24,26)
InChIKeyKAMWRIFBXJYBGO-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.15
Rot. Bonds7

About methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate

methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate (PubChem CID 126733707) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate
PubChem CID126733707
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Namemethyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate
SMILESCOC(=O)C(OCc1ccccc1)C(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C22H26FNO5/c1-22(2,3)29-21(26)24-18(16-12-8-9-13-17(16)23)19(20(25)27-4)28-14-15-10-6-5-7-11-15/h5-13,18-19H,14H2,1-4H3,(H,24,26)
InChIKeyKAMWRIFBXJYBGO-UHFFFAOYSA-N
XLogP4.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate?
The IUPAC name of methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate (CID 126733707) is methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate.
What is the SMILES notation for methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate?
The canonical SMILES for methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate is COC(=O)C(OCc1ccccc1)C(NC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate?
The InChIKey is KAMWRIFBXJYBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-22(2,3)29-21(26)24-18(16-12-8-9-13-17(16)23)19(20(25)27-4)28-14-15-10-6-5-7-11-15/h5-13,18-19H,14H2,1-4H3,(H,24,26).
What are the key properties of methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate?
methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate has a molecular weight of 403.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate is sourced from PubChem (CID 126733707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).