[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate

C20H24FNO3 — CID 7789451

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24FNO3/c1-12(25-19(24)16-2-4-17(21)5-3-16)18(23)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyXPQKUCFBBZQOAM-PGBBXINNSA-N
MW345.41 g/mol
LogP3.46
Rot. Bonds4

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate (PubChem CID 7789451) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
PubChem CID7789451
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24FNO3/c1-12(25-19(24)16-2-4-17(21)5-3-16)18(23)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyXPQKUCFBBZQOAM-PGBBXINNSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017601
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17477026
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590367
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8554124
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662682
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 42900435
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate (CID 7789451) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate is C[C@H](OC(=O)c1ccc(F)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The InChIKey is XPQKUCFBBZQOAM-PGBBXINNSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-12(25-19(24)16-2-4-17(21)5-3-16)18(23)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate has a molecular weight of 345.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 7789451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).