methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate

C19H26N2O4 — CID 68669299

IUPACmethyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate
SMILESCCCCN1CCN(C(CCc2ccccc2)C(=O)OC)C(=O)C1=O
InChIInChI=1S/C19H26N2O4/c1-3-4-12-20-13-14-21(18(23)17(20)22)16(19(24)25-2)11-10-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
InChIKeyYRHLEJZJYUXLTQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.63
Rot. Bonds8

About methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate

methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate (PubChem CID 68669299) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate
PubChem CID68669299
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate
SMILESCCCCN1CCN(C(CCc2ccccc2)C(=O)OC)C(=O)C1=O
InChIInChI=1S/C19H26N2O4/c1-3-4-12-20-13-14-21(18(23)17(20)22)16(19(24)25-2)11-10-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
InChIKeyYRHLEJZJYUXLTQ-UHFFFAOYSA-N
XLogP1.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 2-[(3R)-3-[(2R)-butan-2-yl]-3-methyl-2-oxopyrrolidin-1-yl]-4-phenylbutanoate
CID 58608206
(2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide
CID 98246454
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745
2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 70782632
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-2-phenylacetohydrazide
CID 63574106
2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
CID 70751435
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate?
The IUPAC name of methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate (CID 68669299) is methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate is CCCCN1CCN(C(CCc2ccccc2)C(=O)OC)C(=O)C1=O.
What is the InChIKey of methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate?
The InChIKey is YRHLEJZJYUXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-3-4-12-20-13-14-21(18(23)17(20)22)16(19(24)25-2)11-10-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3.
What are the key properties of methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate?
methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate has a molecular weight of 346.43 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate is sourced from PubChem (CID 68669299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).