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

C21H26BrNO3 — CID 7662984

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(Br)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26BrNO3/c1-13(21-9-14-5-15(10-21)7-16(6-14)11-21)23-19(24)12-26-20(25)17-3-2-4-18(22)8-17/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,23,24)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyCDDMCONLNCFJHR-BUBBNXEVSA-N
MW420.35 g/mol
LogP4.33
Rot. Bonds5

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

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate (PubChem CID 7662984) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
PubChem CID7662984
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(Br)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26BrNO3/c1-13(21-9-14-5-15(10-21)7-16(6-14)11-21)23-19(24)12-26-20(25)17-3-2-4-18(22)8-17/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,23,24)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyCDDMCONLNCFJHR-BUBBNXEVSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
[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-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781483
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021591
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916300

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate (CID 7662984) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate is C[C@@H](NC(=O)COC(=O)c1cccc(Br)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is CDDMCONLNCFJHR-BUBBNXEVSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-13(21-9-14-5-15(10-21)7-16(6-14)11-21)23-19(24)12-26-20(25)17-3-2-4-18(22)8-17/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,23,24)/t13-,14?,15?,16?,21?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 420.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 7662984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).