ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C16H19FN2O4 — CID 122473173

IUPACethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)C(C#N)(NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C16H19FN2O4/c1-5-22-13(20)16(10-18,11-7-6-8-12(17)9-11)19-14(21)23-15(2,3)4/h6-9H,5H2,1-4H3,(H,19,21)
InChIKeyIOPBFRJBVBBIQZ-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.63
Rot. Bonds4

About ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 122473173) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID122473173
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Nameethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)C(C#N)(NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C16H19FN2O4/c1-5-22-13(20)16(10-18,11-7-6-8-12(17)9-11)19-14(21)23-15(2,3)4/h6-9H,5H2,1-4H3,(H,19,21)
InChIKeyIOPBFRJBVBBIQZ-UHFFFAOYSA-N
XLogP2.63
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 122473173) is ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCOC(=O)C(C#N)(NC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is IOPBFRJBVBBIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-5-22-13(20)16(10-18,11-7-6-8-12(17)9-11)19-14(21)23-15(2,3)4/h6-9H,5H2,1-4H3,(H,19,21).
What are the key properties of ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 322.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 122473173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).