[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate

C22H27BrN2O4 — CID 98215186

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccc(Br)cc1C)(C3)C2
InChIInChI=1S/C22H27BrN2O4/c1-13-5-17(23)3-4-18(13)24-19(27)11-29-20(28)21-7-15-6-16(8-21)10-22(9-15,12-21)25-14(2)26/h3-5,15-16H,6-12H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-,21?,22?/m1/s1
InChIKeyQBKXRYCPEDAZKE-KILAXVPQSA-N
MW463.37 g/mol
LogP3.71
Rot. Bonds5

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 98215186) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID98215186
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccc(Br)cc1C)(C3)C2
InChIInChI=1S/C22H27BrN2O4/c1-13-5-17(23)3-4-18(13)24-19(27)11-29-20(28)21-7-15-6-16(8-21)10-22(9-15,12-21)25-14(2)26/h3-5,15-16H,6-12H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-,21?,22?/m1/s1
InChIKeyQBKXRYCPEDAZKE-KILAXVPQSA-N
XLogP3.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 98365558
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16544343
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98401636
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate (CID 98215186) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccc(Br)cc1C)(C3)C2.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is QBKXRYCPEDAZKE-KILAXVPQSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-13-5-17(23)3-4-18(13)24-19(27)11-29-20(28)21-7-15-6-16(8-21)10-22(9-15,12-21)25-14(2)26/h3-5,15-16H,6-12H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-,21?,22?/m1/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 463.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 98215186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).