methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate

C15H20FNO5 — CID 175150154

IUPACmethyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate
SMILESCOC(=O)CCOc1cccc(F)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO5/c1-15(2,3)22-14(19)17-13-10(16)6-5-7-11(13)21-9-8-12(18)20-4/h5-7H,8-9H2,1-4H3,(H,17,19)
InChIKeyKCIJFDGJTLHHQD-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.11
Rot. Bonds5

About methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate

methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate (PubChem CID 175150154) has the molecular formula C15H20FNO5 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate
PubChem CID175150154
Molecular FormulaC15H20FNO5
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Namemethyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate
SMILESCOC(=O)CCOc1cccc(F)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO5/c1-15(2,3)22-14(19)17-13-10(16)6-5-7-11(13)21-9-8-12(18)20-4/h5-7H,8-9H2,1-4H3,(H,17,19)
InChIKeyKCIJFDGJTLHHQD-UHFFFAOYSA-N
XLogP3.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
CID 142785528
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
[3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
CID 89312277
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate?
The IUPAC name of methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate (CID 175150154) is methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate.
What is the SMILES notation for methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate?
The canonical SMILES for methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate is COC(=O)CCOc1cccc(F)c1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate?
The InChIKey is KCIJFDGJTLHHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5/c1-15(2,3)22-14(19)17-13-10(16)6-5-7-11(13)21-9-8-12(18)20-4/h5-7H,8-9H2,1-4H3,(H,17,19).
What are the key properties of methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate?
methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate has a molecular weight of 313.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate is sourced from PubChem (CID 175150154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).