2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H19ClFNO4 — CID 67538829

IUPAC2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCC(F)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClFNO4/c1-14(2,3)22-13(21)18-9-8-15(17,12(19)20)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyVHDUNKQLIYGTOT-UHFFFAOYSA-N
MW331.77 g/mol
LogP3.50
Rot. Bonds5

About 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 67538829) has the molecular formula C15H19ClFNO4 and a molecular weight of 331.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID67538829
Molecular FormulaC15H19ClFNO4
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Name2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCC(F)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClFNO4/c1-14(2,3)22-13(21)18-9-8-15(17,12(19)20)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyVHDUNKQLIYGTOT-UHFFFAOYSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 67538829) is 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NCCC(F)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is VHDUNKQLIYGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO4/c1-14(2,3)22-13(21)18-9-8-15(17,12(19)20)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 331.77 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 67538829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).