ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate

C22H29NO3 — CID 86297494

IUPACethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate
SMILESCCOC(=O)/C(=N\[C@H](C)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H29NO3/c1-3-26-20(24)19(23-15(2)18-7-5-4-6-8-18)21-10-16-9-17(11-21)13-22(25,12-16)14-21/h4-8,15-17,25H,3,9-14H2,1-2H3/b23-19+/t15-,16?,17?,21?,22?/m1/s1
InChIKeyXMUPATICNDXGBH-FAUSHLBWSA-N
MW355.48 g/mol
LogP4.08
Rot. Bonds5

About ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate

ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate (PubChem CID 86297494) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate
PubChem CID86297494
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate
SMILESCCOC(=O)/C(=N\[C@H](C)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H29NO3/c1-3-26-20(24)19(23-15(2)18-7-5-4-6-8-18)21-10-16-9-17(11-21)13-22(25,12-16)14-21/h4-8,15-17,25H,3,9-14H2,1-2H3/b23-19+/t15-,16?,17?,21?,22?/m1/s1
InChIKeyXMUPATICNDXGBH-FAUSHLBWSA-N
XLogP4.08
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-phenylethyl)adamantan-1-ol
CID 178183380
(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate
CID 16575590
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 86582575
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471448
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947500
(3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol
CID 59658215
1-adamantyl 2-phenylbutanoate
CID 101257147
ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate
CID 101000301
[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
CID 160583206
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate
CID 141472244

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate?
The IUPAC name of ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate (CID 86297494) is ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate.
What is the SMILES notation for ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate?
The canonical SMILES for ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate is CCOC(=O)/C(=N\[C@H](C)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate?
The InChIKey is XMUPATICNDXGBH-FAUSHLBWSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-26-20(24)19(23-15(2)18-7-5-4-6-8-18)21-10-16-9-17(11-21)13-22(25,12-16)14-21/h4-8,15-17,25H,3,9-14H2,1-2H3/b23-19+/t15-,16?,17?,21?,22?/m1/s1.
What are the key properties of ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate?
ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate has a molecular weight of 355.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate is sourced from PubChem (CID 86297494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).