[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate

C19H21BrINO3 — CID 98590609

IUPAC[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1ccc(I)cc1
InChIInChI=1S/C19H21BrINO3/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(24)25-10-16(23)22-15-3-1-14(21)2-4-15/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13-,18?,19?/m0/s1
InChIKeyQAWQGYPEOQELRJ-IJKBLAIYSA-N
MW518.19 g/mol
LogP4.51
Rot. Bonds4

About [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate

[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate (PubChem CID 98590609) has the molecular formula C19H21BrINO3 and a molecular weight of 518.19 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
PubChem CID98590609
Molecular FormulaC19H21BrINO3
Molecular Weight518.19 g/mol
Exact Mass516.97
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1ccc(I)cc1
InChIInChI=1S/C19H21BrINO3/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(24)25-10-16(23)22-15-3-1-14(21)2-4-15/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13-,18?,19?/m0/s1
InChIKeyQAWQGYPEOQELRJ-IJKBLAIYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.19
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98290128
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315856
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate (CID 98590609) is [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1ccc(I)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The InChIKey is QAWQGYPEOQELRJ-IJKBLAIYSA-N. The full InChI is InChI=1S/C19H21BrINO3/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(24)25-10-16(23)22-15-3-1-14(21)2-4-15/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13-,18?,19?/m0/s1.
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate?
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate has a molecular weight of 518.19 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98590609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).