benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate

C18H24N2O3 — CID 110283700

IUPACbenzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate
SMILESC=CCCCN1CCNC(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C18H24N2O3/c1-2-3-7-11-20-12-10-19-16(18(20)22)13-17(21)23-14-15-8-5-4-6-9-15/h2,4-6,8-9,16,19H,1,3,7,10-14H2
InChIKeyDROKPYLCFLCXKR-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.89
Rot. Bonds8

About benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate

benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate (PubChem CID 110283700) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate
PubChem CID110283700
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namebenzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate
SMILESC=CCCCN1CCNC(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C18H24N2O3/c1-2-3-7-11-20-12-10-19-16(18(20)22)13-17(21)23-14-15-8-5-4-6-9-15/h2,4-6,8-9,16,19H,1,3,7,10-14H2
InChIKeyDROKPYLCFLCXKR-UHFFFAOYSA-N
XLogP1.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[4-(2-methoxyethyl)-3-oxopiperazin-2-yl]acetate
CID 110282921
2-[(3S)-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 70046324
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-pent-4-enylpiperazin-2-one
CID 110283738
2-(3-oxo-4-pent-4-enylpiperazin-2-yl)-N,N-bis(prop-2-enyl)acetamide
CID 110283730
2-(3-oxo-4-pent-4-enylpiperazin-2-yl)-N,N-bis(prop-2-enyl)acetamide;hydrochloride
CID 110283729
benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
CID 952327
N-butyl-2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetamide;hydrochloride
CID 110283755
2-(4-benzyl-3-oxopiperazin-2-yl)acetamide;hydrochloride
CID 110283164
ethyl 2-(3-oxo-4-prop-2-enylpiperazin-2-yl)acetate;hydrochloride
CID 110283016
N-benzyl-2-[3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetamide;hydrochloride
CID 110283271
benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate
CID 174783276
N-(2-hydroxyethyl)-N-methyl-2-[3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetamide
CID 110283222

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate?
The IUPAC name of benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate (CID 110283700) is benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate.
What is the SMILES notation for benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate?
The canonical SMILES for benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate is C=CCCCN1CCNC(CC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate?
The InChIKey is DROKPYLCFLCXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-3-7-11-20-12-10-19-16(18(20)22)13-17(21)23-14-15-8-5-4-6-9-15/h2,4-6,8-9,16,19H,1,3,7,10-14H2.
What are the key properties of benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate?
benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate has a molecular weight of 316.40 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate is sourced from PubChem (CID 110283700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).