[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate

C25H33NO5 — CID 8534676

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)=O)cc1CC(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33NO5/c1-15(27)20-4-5-22(30-3)21(9-20)10-24(29)31-14-23(28)26-16(2)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9,16-19H,6-8,10-14H2,1-3H3,(H,26,28)/t16-,17?,18?,19?,25?/m0/s1
InChIKeyRFJMHGJJZPEINS-DUXBZUBYSA-N
MW427.54 g/mol
LogP3.70
Rot. Bonds8

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate (PubChem CID 8534676) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
PubChem CID8534676
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)=O)cc1CC(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33NO5/c1-15(27)20-4-5-22(30-3)21(9-20)10-24(29)31-14-23(28)26-16(2)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9,16-19H,6-8,10-14H2,1-3H3,(H,26,28)/t16-,17?,18?,19?,25?/m0/s1
InChIKeyRFJMHGJJZPEINS-DUXBZUBYSA-N
XLogP3.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042
N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 9192602
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534486
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750244
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724671
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535385
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703887

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate (CID 8534676) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate is COc1ccc(C(C)=O)cc1CC(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The InChIKey is RFJMHGJJZPEINS-DUXBZUBYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-15(27)20-4-5-22(30-3)21(9-20)10-24(29)31-14-23(28)26-16(2)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9,16-19H,6-8,10-14H2,1-3H3,(H,26,28)/t16-,17?,18?,19?,25?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate has a molecular weight of 427.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate is sourced from PubChem (CID 8534676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).