[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C22H20FNO3 — CID 9387168

IUPAC[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)cc1F
InChIInChI=1S/C22H20FNO3/c1-14-10-11-17(12-20(14)23)22(26)27-13-21(25)24-15(2)18-9-5-7-16-6-3-4-8-19(16)18/h3-12,15H,13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyAQMPACBYVQYYIW-HNNXBMFYSA-N
MW365.40 g/mol
LogP4.32
Rot. Bonds5

About [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9387168) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9387168
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)cc1F
InChIInChI=1S/C22H20FNO3/c1-14-10-11-17(12-20(14)23)22(26)27-13-21(25)24-15(2)18-9-5-7-16-6-3-4-8-19(16)18/h3-12,15H,13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyAQMPACBYVQYYIW-HNNXBMFYSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386534
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491544
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491198
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007241
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347902
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55402128
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644678
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841226
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492109

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9387168) is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)cc1F.
What is the InChIKey of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is AQMPACBYVQYYIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20FNO3/c1-14-10-11-17(12-20(14)23)22(26)27-13-21(25)24-15(2)18-9-5-7-16-6-3-4-8-19(16)18/h3-12,15H,13H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 365.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9387168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).