butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate

C14H23ClN2O4 — CID 54792713

IUPACbutan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=O)CCCCl
InChIInChI=1S/C14H23ClN2O4/c1-3-10(2)21-13(19)9-11-14(20)16-7-8-17(11)12(18)5-4-6-15/h10-11H,3-9H2,1-2H3,(H,16,20)
InChIKeyQKNGIZQBCQXZQO-UHFFFAOYSA-N
MW318.80 g/mol
LogP1.06
Rot. Bonds7

About butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate

butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 54792713) has the molecular formula C14H23ClN2O4 and a molecular weight of 318.80 g/mol. Its IUPAC name is butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID54792713
Molecular FormulaC14H23ClN2O4
Molecular Weight318.80 g/mol
Exact Mass318.13
IUPAC Namebutan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=O)CCCCl
InChIInChI=1S/C14H23ClN2O4/c1-3-10(2)21-13(19)9-11-14(20)16-7-8-17(11)12(18)5-4-6-15/h10-11H,3-9H2,1-2H3,(H,16,20)
InChIKeyQKNGIZQBCQXZQO-UHFFFAOYSA-N
XLogP1.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-(3-oxo-1-tetradecanoylpiperazin-2-yl)acetate
CID 54789692
butan-2-yl 2-[3-oxo-1-[2-(4-phenylphenoxy)acetyl]piperazin-2-yl]acetate
CID 17096909
2-[2-(2-butan-2-yloxy-2-oxoethyl)-3-oxopiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 17096882
butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17096888
butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097118
ethyl 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetate
CID 18524131
butan-2-yl 2-[1-(2-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17096892
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097114
butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17096908
2-(1-octanoyl-3-oxopiperazin-2-yl)acetic acid
CID 62032428
butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate
CID 54783904

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate (CID 54792713) is butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate is CCC(C)OC(=O)CC1C(=O)NCCN1C(=O)CCCCl.
What is the InChIKey of butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is QKNGIZQBCQXZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O4/c1-3-10(2)21-13(19)9-11-14(20)16-7-8-17(11)12(18)5-4-6-15/h10-11H,3-9H2,1-2H3,(H,16,20).
What are the key properties of butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate?
butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 318.80 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54792713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).