[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate

C20H29BrN2O4 — CID 55525758

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)C23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C20H29BrN2O4/c1-13(17(25)23-5-3-22(4-6-23)14(2)24)27-18(26)19-8-15-7-16(9-19)11-20(21,10-15)12-19/h13,15-16H,3-12H2,1-2H3
InChIKeyRNPNGLPQDMJQCE-UHFFFAOYSA-N
MW441.37 g/mol
LogP2.34
Rot. Bonds3

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate (PubChem CID 55525758) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate
PubChem CID55525758
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)C23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C20H29BrN2O4/c1-13(17(25)23-5-3-22(4-6-23)14(2)24)27-18(26)19-8-15-7-16(9-19)11-20(21,10-15)12-19/h13,15-16H,3-12H2,1-2H3
InChIKeyRNPNGLPQDMJQCE-UHFFFAOYSA-N
XLogP2.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate (CID 55525758) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate is CC(=O)N1CCN(C(=O)C(C)OC(=O)C23CC4CC(CC(Br)(C4)C2)C3)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate?
The InChIKey is RNPNGLPQDMJQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O4/c1-13(17(25)23-5-3-22(4-6-23)14(2)24)27-18(26)19-8-15-7-16(9-19)11-20(21,10-15)12-19/h13,15-16H,3-12H2,1-2H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 55525758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).