[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate

C18H17ClFNO3 — CID 7797320

IUPAC[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3/c1-12(24-18(23)14-4-6-15(19)7-5-14)17(22)21-11-10-13-2-8-16(20)9-3-13/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyZLPDMIFHDJTOTF-LBPRGKRZSA-N
MW349.79 g/mol
LogP3.38
Rot. Bonds6

About [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate

[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 7797320) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
PubChem CID7797320
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3/c1-12(24-18(23)14-4-6-15(19)7-5-14)17(22)21-11-10-13-2-8-16(20)9-3-13/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyZLPDMIFHDJTOTF-LBPRGKRZSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661645
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8528450
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012575
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7951156
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374909
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781571
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387249

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate?
The IUPAC name of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate (CID 7797320) is [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate?
The InChIKey is ZLPDMIFHDJTOTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-12(24-18(23)14-4-6-15(19)7-5-14)17(22)21-11-10-13-2-8-16(20)9-3-13/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate?
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate has a molecular weight of 349.79 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 7797320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).