[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate

C21H26FNO3 — CID 7695547

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
SMILESC[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H26FNO3/c1-13(20(25)23-18-4-2-17(22)3-5-18)26-19(24)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyAUKXIHJKDWAUBS-JHMRYYBSSA-N
MW359.44 g/mol
LogP4.30
Rot. Bonds5

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate (PubChem CID 7695547) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
PubChem CID7695547
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
SMILESC[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H26FNO3/c1-13(20(25)23-18-4-2-17(22)3-5-18)26-19(24)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyAUKXIHJKDWAUBS-JHMRYYBSSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
CID 18277005
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190763
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7970991
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695427
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695424
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
CID 98613327
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695507
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate (CID 7695547) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate is C[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The InChIKey is AUKXIHJKDWAUBS-JHMRYYBSSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-13(20(25)23-18-4-2-17(22)3-5-18)26-19(24)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,21?/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate has a molecular weight of 359.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 7695547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).