[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

C14H16ClFN2O4 — CID 2079524

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN2O4/c1-14(2,3)18-13(21)17-10(19)7-22-12(20)11-8(15)5-4-6-9(11)16/h4-6H,7H2,1-3H3,(H2,17,18,19,21)
InChIKeySQQAUFNKYVYIFS-UHFFFAOYSA-N
MW330.74 g/mol
LogP2.26
Rot. Bonds3

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 2079524) has the molecular formula C14H16ClFN2O4 and a molecular weight of 330.74 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID2079524
Molecular FormulaC14H16ClFN2O4
Molecular Weight330.74 g/mol
Exact Mass330.08
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN2O4/c1-14(2,3)18-13(21)17-10(19)7-22-12(20)11-8(15)5-4-6-9(11)16/h4-6H,7H2,1-3H3,(H2,17,18,19,21)
InChIKeySQQAUFNKYVYIFS-UHFFFAOYSA-N
XLogP2.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 2079524) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1c(F)cccc1Cl.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is SQQAUFNKYVYIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O4/c1-14(2,3)18-13(21)17-10(19)7-22-12(20)11-8(15)5-4-6-9(11)16/h4-6H,7H2,1-3H3,(H2,17,18,19,21).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 330.74 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2079524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).