[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C24H33NO4 — CID 7871042

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33NO4/c1-16(24-12-17-9-18(13-24)11-19(10-17)14-24)25-22(26)15-29-23(27)8-7-20-5-3-4-6-21(20)28-2/h3-6,16-19H,7-15H2,1-2H3,(H,25,26)/t16-,17?,18?,19?,24?/m1/s1
InChIKeyJMCQSPKWSQPYHZ-NXTQRVMMSA-N
MW399.53 g/mol
LogP3.89
Rot. Bonds8

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 7871042) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID7871042
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33NO4/c1-16(24-12-17-9-18(13-24)11-19(10-17)14-24)25-22(26)15-29-23(27)8-7-20-5-3-4-6-21(20)28-2/h3-6,16-19H,7-15H2,1-2H3,(H,25,26)/t16-,17?,18?,19?,24?/m1/s1
InChIKeyJMCQSPKWSQPYHZ-NXTQRVMMSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169318
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[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] 2-(4-phenylphenyl)acetate
CID 7703887
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3933681
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650953
1-[1-(1-adamantyl)ethyl]-3-(2-methoxyphenyl)urea
CID 108866526
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750244
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate
CID 32736381
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 7871042) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is JMCQSPKWSQPYHZ-NXTQRVMMSA-N. The full InChI is InChI=1S/C24H33NO4/c1-16(24-12-17-9-18(13-24)11-19(10-17)14-24)25-22(26)15-29-23(27)8-7-20-5-3-4-6-21(20)28-2/h3-6,16-19H,7-15H2,1-2H3,(H,25,26)/t16-,17?,18?,19?,24?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 399.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 7871042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).