[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C22H28BrNO5 — CID 98306449

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1OC
InChIInChI=1S/C22H28BrNO5/c1-27-17-4-3-14(6-18(17)28-2)11-24-19(25)12-29-20(26)21-7-15-5-16(8-21)10-22(23,9-15)13-21/h3-4,6,15-16H,5,7-13H2,1-2H3,(H,24,25)/t15-,16-,21?,22?/m1/s1
InChIKeyIBZWXUKTZFIXAZ-KILAXVPQSA-N
MW466.37 g/mol
LogP3.60
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 98306449) has the molecular formula C22H28BrNO5 and a molecular weight of 466.37 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID98306449
Molecular FormulaC22H28BrNO5
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1OC
InChIInChI=1S/C22H28BrNO5/c1-27-17-4-3-14(6-18(17)28-2)11-24-19(25)12-29-20(26)21-7-15-5-16(8-21)10-22(23,9-15)13-21/h3-4,6,15-16H,5,7-13H2,1-2H3,(H,24,25)/t15-,16-,21?,22?/m1/s1
InChIKeyIBZWXUKTZFIXAZ-KILAXVPQSA-N
XLogP3.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98401636
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
CID 98367386
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458821
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455330
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 98306449) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is COc1ccc(CNC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is IBZWXUKTZFIXAZ-KILAXVPQSA-N. The full InChI is InChI=1S/C22H28BrNO5/c1-27-17-4-3-14(6-18(17)28-2)11-24-19(25)12-29-20(26)21-7-15-5-16(8-21)10-22(23,9-15)13-21/h3-4,6,15-16H,5,7-13H2,1-2H3,(H,24,25)/t15-,16-,21?,22?/m1/s1.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 466.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98306449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).