[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate

C19H17F2NO3 — CID 6599915

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C19H17F2NO3/c20-14-8-4-9-15(21)18(14)19(24)25-11-17(23)22-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16H,3,6,10-11H2,(H,22,23)/t16-/m0/s1
InChIKeyQBKYUGQNUJQFPD-INIZCTEOSA-N
MW345.35 g/mol
LogP3.32
Rot. Bonds4

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate (PubChem CID 6599915) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
PubChem CID6599915
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C19H17F2NO3/c20-14-8-4-9-15(21)18(14)19(24)25-11-17(23)22-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16H,3,6,10-11H2,(H,22,23)/t16-/m0/s1
InChIKeyQBKYUGQNUJQFPD-INIZCTEOSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544531
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544534
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
2-(2-fluorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2406192
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate
CID 78876718
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-bromobenzoate
CID 2363460
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate (CID 6599915) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate is O=C(COC(=O)c1c(F)cccc1F)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate?
The InChIKey is QBKYUGQNUJQFPD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F2NO3/c20-14-8-4-9-15(21)18(14)19(24)25-11-17(23)22-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16H,3,6,10-11H2,(H,22,23)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate has a molecular weight of 345.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 6599915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).