dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate

C23H35BrN2O5 — CID 17086341

IUPACdodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C23H35BrN2O5/c1-2-3-4-5-6-7-8-9-10-11-16-30-21(27)17-18-22(28)25-14-15-26(18)23(29)19-12-13-20(24)31-19/h12-13,18H,2-11,14-17H2,1H3,(H,25,28)
InChIKeyALUPRGOAQOLWED-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.84
Rot. Bonds14

About dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17086341) has the molecular formula C23H35BrN2O5 and a molecular weight of 499.45 g/mol. Its IUPAC name is dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17086341
Molecular FormulaC23H35BrN2O5
Molecular Weight499.45 g/mol
Exact Mass498.17
IUPAC Namedodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C23H35BrN2O5/c1-2-3-4-5-6-7-8-9-10-11-16-30-21(27)17-18-22(28)25-14-15-26(18)23(29)19-12-13-20(24)31-19/h12-13,18H,2-11,14-17H2,1H3,(H,25,28)
InChIKeyALUPRGOAQOLWED-UHFFFAOYSA-N
XLogP4.84
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
decyl 2-[1-[2-(4-methoxyphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093864
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093894
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate (CID 17086341) is dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Br)o1.
What is the InChIKey of dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is ALUPRGOAQOLWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN2O5/c1-2-3-4-5-6-7-8-9-10-11-16-30-21(27)17-18-22(28)25-14-15-26(18)23(29)19-12-13-20(24)31-19/h12-13,18H,2-11,14-17H2,1H3,(H,25,28).
What are the key properties of dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 499.45 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-(5-bromofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17086341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).