[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C21H26BrNO4 — CID 98401636

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C21H26BrNO4/c1-13-3-4-17(26-2)16(5-13)23-18(24)11-27-19(25)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h3-5,14-15H,6-12H2,1-2H3,(H,23,24)/t14-,15-,20?,21?/m1/s1
InChIKeyKWUZBEAWBUKVQL-VKFLQFAXSA-N
MW436.35 g/mol
LogP4.22
Rot. Bonds5

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 98401636) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID98401636
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C21H26BrNO4/c1-13-3-4-17(26-2)16(5-13)23-18(24)11-27-19(25)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h3-5,14-15H,6-12H2,1-2H3,(H,23,24)/t14-,15-,20?,21?/m1/s1
InChIKeyKWUZBEAWBUKVQL-VKFLQFAXSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528675
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306449
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2124189
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 98401636) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is COc1ccc(C)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is KWUZBEAWBUKVQL-VKFLQFAXSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-13-3-4-17(26-2)16(5-13)23-18(24)11-27-19(25)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h3-5,14-15H,6-12H2,1-2H3,(H,23,24)/t14-,15-,20?,21?/m1/s1.
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 436.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98401636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).