[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate

C20H20FNO3 — CID 16524078

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
SMILESCC(OC(=O)c1cccc(F)c1)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C20H20FNO3/c1-13(25-20(24)15-8-4-9-16(21)12-15)19(23)22-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12-13,18H,5,7,11H2,1H3,(H,22,23)
InChIKeyREJANQDBFVDRRH-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.56
Rot. Bonds4

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate (PubChem CID 16524078) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
PubChem CID16524078
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
SMILESCC(OC(=O)c1cccc(F)c1)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C20H20FNO3/c1-13(25-20(24)15-8-4-9-16(21)12-15)19(23)22-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12-13,18H,5,7,11H2,1H3,(H,22,23)
InChIKeyREJANQDBFVDRRH-UHFFFAOYSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662722
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662720
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476719
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476717
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] quinoxaline-6-carboxylate
CID 7677000
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504143
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727986

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate (CID 16524078) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate is CC(OC(=O)c1cccc(F)c1)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate?
The InChIKey is REJANQDBFVDRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-13(25-20(24)15-8-4-9-16(21)12-15)19(23)22-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12-13,18H,5,7,11H2,1H3,(H,22,23).
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate has a molecular weight of 341.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 16524078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).