(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate

C21H27NO3 — CID 18277005

IUPAC(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
SMILESCC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1
InChIInChI=1S/C21H27NO3/c1-14(20(24)22-18-5-3-2-4-6-18)25-19(23)13-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,22,24)
InChIKeyRNYAJGMSIUVPON-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.16
Rot. Bonds5

About (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate

(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate (PubChem CID 18277005) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
PubChem CID18277005
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
SMILESCC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1
InChIInChI=1S/C21H27NO3/c1-14(20(24)22-18-5-3-2-4-6-18)25-19(23)13-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,22,24)
InChIKeyRNYAJGMSIUVPON-UHFFFAOYSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695547
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
[(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
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate
CID 7695835
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695507
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190763

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate (CID 18277005) is (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate is CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate?
The InChIKey is RNYAJGMSIUVPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14(20(24)22-18-5-3-2-4-6-18)25-19(23)13-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,22,24).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate?
(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate has a molecular weight of 341.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate is sourced from PubChem (CID 18277005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).