[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate

C13H16FNO3 — CID 4125940

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-9(2)7-15-12(16)8-18-13(17)10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyZXTJXMBPBITQAK-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.75
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate (PubChem CID 4125940) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
PubChem CID4125940
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-9(2)7-15-12(16)8-18-13(17)10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyZXTJXMBPBITQAK-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198561
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198588
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 95181082
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2371049
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612636
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate (CID 4125940) is [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate is CC(C)CNC(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is ZXTJXMBPBITQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(2)7-15-12(16)8-18-13(17)10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 253.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 4125940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).