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

C14H17FN2O4 — CID 2511316

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1F
InChIInChI=1S/C14H17FN2O4/c1-14(2,3)17-13(20)16-11(18)8-21-12(19)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3,(H2,16,17,18,20)
InChIKeyBQKTWPSVQFLATE-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.61
Rot. Bonds3

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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2511316) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
PubChem CID2511316
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1F
InChIInChI=1S/C14H17FN2O4/c1-14(2,3)17-13(20)16-11(18)8-21-12(19)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3,(H2,16,17,18,20)
InChIKeyBQKTWPSVQFLATE-UHFFFAOYSA-N
XLogP1.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511496
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544539
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 18197386
[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515239
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2116604
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2565014
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2417901
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503502
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927399
[2-(tert-butylcarbamoylamino)-2-oxoethyl] acetate
CID 2108654
[2-(tert-butylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2404850

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate (CID 2511316) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1F.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is BQKTWPSVQFLATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-14(2,3)17-13(20)16-11(18)8-21-12(19)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3,(H2,16,17,18,20).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 296.30 g/mol, XLogP of 1.61, 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-fluorobenzoate is sourced from PubChem (CID 2511316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).