[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate

C21H26FNO3 — CID 8590367

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1cccc(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26FNO3/c1-13(26-19(24)9-14-3-2-4-18(22)8-14)20(25)23-21-10-15-5-16(11-21)7-17(6-15)12-21/h2-4,8,13,15-17H,5-7,9-12H2,1H3,(H,23,25)/t13-,15?,16?,17?,21?/m0/s1
InChIKeyLPMOIVIWBVBWQX-FCLDQCEHSA-N
MW359.44 g/mol
LogP3.38
Rot. Bonds5

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate (PubChem CID 8590367) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
PubChem CID8590367
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1cccc(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26FNO3/c1-13(26-19(24)9-14-3-2-4-18(22)8-14)20(25)23-21-10-15-5-16(11-21)7-17(6-15)12-21/h2-4,8,13,15-17H,5-7,9-12H2,1H3,(H,23,25)/t13-,15?,16?,17?,21?/m0/s1
InChIKeyLPMOIVIWBVBWQX-FCLDQCEHSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662682
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590345
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590359
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960224
N-[1-(1-adamantyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 18076207
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590380
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506174
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8554124
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789748

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate (CID 8590367) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate is C[C@H](OC(=O)Cc1cccc(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
The InChIKey is LPMOIVIWBVBWQX-FCLDQCEHSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-13(26-19(24)9-14-3-2-4-18(22)8-14)20(25)23-21-10-15-5-16(11-21)7-17(6-15)12-21/h2-4,8,13,15-17H,5-7,9-12H2,1H3,(H,23,25)/t13-,15?,16?,17?,21?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate has a molecular weight of 359.44 g/mol, XLogP of 3.38, 5 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] 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 8590367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).