tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate

C16H21ClFNO4 — CID 126829946

IUPACtert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate
SMILESCOC(C)(C)C(=O)Nc1ccc(F)c(C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C16H21ClFNO4/c1-15(2,3)23-13(20)11-9(18)7-8-10(12(11)17)19-14(21)16(4,5)22-6/h7-8H,1-6H3,(H,19,21)
InChIKeyJNYIDPJXWFPNRL-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate

tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate (PubChem CID 126829946) has the molecular formula C16H21ClFNO4 and a molecular weight of 345.80 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate
PubChem CID126829946
Molecular FormulaC16H21ClFNO4
Molecular Weight345.80 g/mol
Exact Mass345.11
IUPAC Nametert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate
SMILESCOC(C)(C)C(=O)Nc1ccc(F)c(C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C16H21ClFNO4/c1-15(2,3)23-13(20)11-9(18)7-8-10(12(11)17)19-14(21)16(4,5)22-6/h7-8H,1-6H3,(H,19,21)
InChIKeyJNYIDPJXWFPNRL-UHFFFAOYSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate?
The IUPAC name of tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate (CID 126829946) is tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate.
What is the SMILES notation for tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate?
The canonical SMILES for tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate is COC(C)(C)C(=O)Nc1ccc(F)c(C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate?
The InChIKey is JNYIDPJXWFPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO4/c1-15(2,3)23-13(20)11-9(18)7-8-10(12(11)17)19-14(21)16(4,5)22-6/h7-8H,1-6H3,(H,19,21).
What are the key properties of tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate?
tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate has a molecular weight of 345.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-fluoro-3-[(2-methoxy-2-methylpropanoyl)amino]benzoate is sourced from PubChem (CID 126829946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).