[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate

C21H27NO3 — CID 42902130

IUPAC[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
SMILESCC(OC(=O)Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c1-14(25-19(23)10-15-5-3-2-4-6-15)20(24)22-21-11-16-7-17(12-21)9-18(8-16)13-21/h2-6,14,16-18H,7-13H2,1H3,(H,22,24)
InChIKeyIBAKWIAPHCULKZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.25
Rot. Bonds5

About [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate

[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate (PubChem CID 42902130) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
PubChem CID42902130
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
SMILESCC(OC(=O)Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c1-14(25-19(23)10-15-5-3-2-4-6-15)20(24)22-21-11-16-7-17(12-21)9-18(8-16)13-21/h2-6,14,16-18H,7-13H2,1H3,(H,22,24)
InChIKeyIBAKWIAPHCULKZ-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590367
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960224
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789748
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506174
[2-(1-adamantylamino)-2-oxoethyl] 2-phenylacetate
CID 3502663
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 7555677
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950815
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 154763430
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8923092
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-phenylacetate
CID 7874624

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate?
The IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate (CID 42902130) is [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate.
What is the SMILES notation for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate?
The canonical SMILES for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate is CC(OC(=O)Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate?
The InChIKey is IBAKWIAPHCULKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14(25-19(23)10-15-5-3-2-4-6-15)20(24)22-21-11-16-7-17(12-21)9-18(8-16)13-21/h2-6,14,16-18H,7-13H2,1H3,(H,22,24).
What are the key properties of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate?
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate has a molecular weight of 341.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate is sourced from PubChem (CID 42902130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).