ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate

C16H22FNO4 — CID 59368647

IUPACethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H22FNO4/c1-5-21-14(19)9-7-11-6-8-12(10-13(11)17)18-15(20)22-16(2,3)4/h6,8,10H,5,7,9H2,1-4H3,(H,18,20)
InChIKeyGPONVOPRYGZMQO-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.67
Rot. Bonds5

About ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate (PubChem CID 59368647) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
PubChem CID59368647
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Nameethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H22FNO4/c1-5-21-14(19)9-7-11-6-8-12(10-13(11)17)18-15(20)22-16(2,3)4/h6,8,10H,5,7,9H2,1-4H3,(H,18,20)
InChIKeyGPONVOPRYGZMQO-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate (CID 59368647) is ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate is CCOC(=O)CCc1ccc(NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The InChIKey is GPONVOPRYGZMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-5-21-14(19)9-7-11-6-8-12(10-13(11)17)18-15(20)22-16(2,3)4/h6,8,10H,5,7,9H2,1-4H3,(H,18,20).
What are the key properties of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate has a molecular weight of 311.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate is sourced from PubChem (CID 59368647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).