[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate

C20H22FNO3 — CID 9384094

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)CCc2ccccc2F)c1
InChIInChI=1S/C20H22FNO3/c1-13-8-9-14(2)18(12-13)22-20(24)15(3)25-19(23)11-10-16-6-4-5-7-17(16)21/h4-9,12,15H,10-11H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyPBRRUKUZWCJLQD-HNNXBMFYSA-N
MW343.40 g/mol
LogP3.95
Rot. Bonds6

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate (PubChem CID 9384094) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
PubChem CID9384094
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)CCc2ccccc2F)c1
InChIInChI=1S/C20H22FNO3/c1-13-8-9-14(2)18(12-13)22-20(24)15(3)25-19(23)11-10-16-6-4-5-7-17(16)21/h4-9,12,15H,10-11H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyPBRRUKUZWCJLQD-HNNXBMFYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789645
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 46619102
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55423633
N-(2,5-dimethylphenyl)-2-(2-fluorophenyl)acetamide
CID 2596673
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310634
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-(2-fluorophenyl)-N-methylpropanamide
CID 9427990
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495589
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426381
(2S)-N-(2,5-dimethylphenyl)-2-(2-ethylphenoxy)propanamide
CID 94011869
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate (CID 9384094) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)CCc2ccccc2F)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
The InChIKey is PBRRUKUZWCJLQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-13-8-9-14(2)18(12-13)22-20(24)15(3)25-19(23)11-10-16-6-4-5-7-17(16)21/h4-9,12,15H,10-11H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate has a molecular weight of 343.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 9384094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).