tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate

C12H22FNO3 — CID 58135782

IUPACtert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate
SMILESCNC(=O)C(CC(=O)OC(C)(C)C)C(C)(C)F
InChIInChI=1S/C12H22FNO3/c1-11(2,3)17-9(15)7-8(10(16)14-6)12(4,5)13/h8H,7H2,1-6H3,(H,14,16)
InChIKeyKNWZEPKYMHCRKN-UHFFFAOYSA-N
MW247.31 g/mol
LogP1.83
Rot. Bonds4

About tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate

tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate (PubChem CID 58135782) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate
PubChem CID58135782
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate
SMILESCNC(=O)C(CC(=O)OC(C)(C)C)C(C)(C)F
InChIInChI=1S/C12H22FNO3/c1-11(2,3)17-9(15)7-8(10(16)14-6)12(4,5)13/h8H,7H2,1-6H3,(H,14,16)
InChIKeyKNWZEPKYMHCRKN-UHFFFAOYSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate?
The IUPAC name of tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate (CID 58135782) is tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate.
What is the SMILES notation for tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate?
The canonical SMILES for tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate is CNC(=O)C(CC(=O)OC(C)(C)C)C(C)(C)F.
What is the InChIKey of tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate?
The InChIKey is KNWZEPKYMHCRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-11(2,3)17-9(15)7-8(10(16)14-6)12(4,5)13/h8H,7H2,1-6H3,(H,14,16).
What are the key properties of tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate?
tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate has a molecular weight of 247.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate is sourced from PubChem (CID 58135782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).