[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate

C22H27Cl2NO3 — CID 7724671

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESC[C@H](NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27Cl2NO3/c1-13(22-9-15-4-16(10-22)6-17(5-15)11-22)25-20(26)12-28-21(27)8-14-2-3-18(23)19(24)7-14/h2-3,7,13,15-17H,4-6,8-12H2,1H3,(H,25,26)/t13-,15?,16?,17?,22?/m0/s1
InChIKeyBXTAYWSJJYDGBA-NPFQLIISSA-N
MW424.37 g/mol
LogP4.80
Rot. Bonds6

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (PubChem CID 7724671) has the molecular formula C22H27Cl2NO3 and a molecular weight of 424.37 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
PubChem CID7724671
Molecular FormulaC22H27Cl2NO3
Molecular Weight424.37 g/mol
Exact Mass423.14
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESC[C@H](NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27Cl2NO3/c1-13(22-9-15-4-16(10-22)6-17(5-15)11-22)25-20(26)12-28-21(27)8-14-2-3-18(23)19(24)7-14/h2-3,7,13,15-17H,4-6,8-12H2,1H3,(H,25,26)/t13-,15?,16?,17?,22?/m0/s1
InChIKeyBXTAYWSJJYDGBA-NPFQLIISSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750244
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703887
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323929
methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9203213
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534676
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 9203232
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-(3,4-dichlorophenyl)acetate
CID 9203223
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725126
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7664572

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (CID 7724671) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is C[C@H](NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The InChIKey is BXTAYWSJJYDGBA-NPFQLIISSA-N. The full InChI is InChI=1S/C22H27Cl2NO3/c1-13(22-9-15-4-16(10-22)6-17(5-15)11-22)25-20(26)12-28-21(27)8-14-2-3-18(23)19(24)7-14/h2-3,7,13,15-17H,4-6,8-12H2,1H3,(H,25,26)/t13-,15?,16?,17?,22?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate has a molecular weight of 424.37 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 7724671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).