[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate

C23H31NO3 — CID 7489152

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO3/c1-15-5-3-4-6-20(15)10-22(26)27-14-21(25)24-16(2)23-11-17-7-18(12-23)9-19(8-17)13-23/h3-6,16-19H,7-14H2,1-2H3,(H,24,25)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyFUIVRHVOEYDNIV-LXGFQCHUSA-N
MW369.51 g/mol
LogP3.80
Rot. Bonds6

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate (PubChem CID 7489152) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
PubChem CID7489152
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO3/c1-15-5-3-4-6-20(15)10-22(26)27-14-21(25)24-16(2)23-11-17-7-18(12-23)9-19(8-17)13-23/h3-6,16-19H,7-14H2,1-2H3,(H,24,25)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyFUIVRHVOEYDNIV-LXGFQCHUSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[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-(1H-indol-3-yl)acetate
CID 7664572
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042
[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-chlorophenyl)acetate
CID 7750244
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724671
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534676
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859807

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate (CID 7489152) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate is Cc1ccccc1CC(=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-(2-methylphenyl)acetate?
The InChIKey is FUIVRHVOEYDNIV-LXGFQCHUSA-N. The full InChI is InChI=1S/C23H31NO3/c1-15-5-3-4-6-20(15)10-22(26)27-14-21(25)24-16(2)23-11-17-7-18(12-23)9-19(8-17)13-23/h3-6,16-19H,7-14H2,1-2H3,(H,24,25)/t16-,17?,18?,19?,23?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate has a molecular weight of 369.51 g/mol, XLogP of 3.80, 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-(2-methylphenyl)acetate is sourced from PubChem (CID 7489152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).