[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C19H22BrNO4 — CID 4028690

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(Br)c1
InChIInChI=1S/C19H22BrNO4/c20-14-2-1-3-15(5-14)21-16(22)10-25-17(23)18-6-12-4-13(7-18)9-19(24,8-12)11-18/h1-3,5,12-13,24H,4,6-11H2,(H,21,22)
InChIKeyXFPPPIAXLDQSCZ-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.26
Rot. Bonds4

About [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4028690) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4028690
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(Br)c1
InChIInChI=1S/C19H22BrNO4/c20-14-2-1-3-15(5-14)21-16(22)10-25-17(23)18-6-12-4-13(7-18)9-19(24,8-12)11-18/h1-3,5,12-13,24H,4,6-11H2,(H,21,22)
InChIKeyXFPPPIAXLDQSCZ-UHFFFAOYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-Bromoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2429698
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[2-(2-Bromo-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4622093
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 5181433
(2-Anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate
CID 4116876
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 4837142
[2-(3-Fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3310623
[2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2381002
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 2568137
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3355781
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 3597518
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3685023

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 4028690) is [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is XFPPPIAXLDQSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c20-14-2-1-3-15(5-14)21-16(22)10-25-17(23)18-6-12-4-13(7-18)9-19(24,8-12)11-18/h1-3,5,12-13,24H,4,6-11H2,(H,21,22).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 408.29 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4028690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).