[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate

C19H30BrNO3 — CID 46618366

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
SMILESCC(C)CNC(=O)C(C)OC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C19H30BrNO3/c1-12(2)10-21-17(23)13(3)24-16(22)9-18-5-14-4-15(6-18)8-19(20,7-14)11-18/h12-15H,4-11H2,1-3H3,(H,21,23)
InChIKeyCEGNHFAVEKLEKC-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.81
Rot. Bonds6

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate (PubChem CID 46618366) has the molecular formula C19H30BrNO3 and a molecular weight of 400.36 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
PubChem CID46618366
Molecular FormulaC19H30BrNO3
Molecular Weight400.36 g/mol
Exact Mass399.14
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
SMILESCC(C)CNC(=O)C(C)OC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C19H30BrNO3/c1-12(2)10-21-17(23)13(3)24-16(22)9-18-5-14-4-15(6-18)8-19(20,7-14)11-18/h12-15H,4-11H2,1-3H3,(H,21,23)
InChIKeyCEGNHFAVEKLEKC-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate (CID 46618366) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate is CC(C)CNC(=O)C(C)OC(=O)CC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate?
The InChIKey is CEGNHFAVEKLEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrNO3/c1-12(2)10-21-17(23)13(3)24-16(22)9-18-5-14-4-15(6-18)8-19(20,7-14)11-18/h12-15H,4-11H2,1-3H3,(H,21,23).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate has a molecular weight of 400.36 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate is sourced from PubChem (CID 46618366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).