(2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate

C19H22BrNO3 — CID 4116876

IUPAC(2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1ccccc1
InChIInChI=1S/C19H22BrNO3/c20-19-9-13-6-14(10-19)8-18(7-13,12-19)17(23)24-11-16(22)21-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,21,22)
InChIKeyVCQBEROAWHJKLT-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.90
Rot. Bonds4

About (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate

(2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate (PubChem CID 4116876) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate
PubChem CID4116876
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name(2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1ccccc1
InChIInChI=1S/C19H22BrNO3/c20-19-9-13-6-14(10-19)8-18(7-13,12-19)17(23)24-11-16(22)21-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,21,22)
InChIKeyVCQBEROAWHJKLT-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 4211830
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
(2-Anilino-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304613
2-(2-Bromoanilino)-2-oxoethyl 3-cyclopentylpropanoate
CID 2365982
[2-(3-Bromoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2429698
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4165511
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate
CID 4530030
[2-(4-Acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 5126643

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate (CID 4116876) is (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate?
The InChIKey is VCQBEROAWHJKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c20-19-9-13-6-14(10-19)8-18(7-13,12-19)17(23)24-11-16(22)21-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,21,22).
What are the key properties of (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate?
(2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate has a molecular weight of 392.29 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4116876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).