[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate

C18H18FNO3 — CID 7508540

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FNO3/c1-3-13-8-10-14(11-9-13)20-17(21)12(2)23-18(22)15-6-4-5-7-16(15)19/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyHVUJRDSHFKTADO-LBPRGKRZSA-N
MW315.34 g/mol
LogP3.57
Rot. Bonds5

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate (PubChem CID 7508540) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
PubChem CID7508540
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FNO3/c1-3-13-8-10-14(11-9-13)20-17(21)12(2)23-18(22)15-6-4-5-7-16(15)19/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyHVUJRDSHFKTADO-LBPRGKRZSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 24686549
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7608993
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485324
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 18197418
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7776044

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate (CID 7508540) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The InChIKey is HVUJRDSHFKTADO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-3-13-8-10-14(11-9-13)20-17(21)12(2)23-18(22)15-6-4-5-7-16(15)19/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 7508540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).