methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate

C9H15N3O4 — CID 112991841

IUPACmethyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C9H15N3O4/c1-16-9(15)10-6-8(14)12-4-2-11(7-13)3-5-12/h7H,2-6H2,1H3,(H,10,15)
InChIKeyYZTOUSOJNMRLMO-UHFFFAOYSA-N
MW229.24 g/mol
LogP-1.36
Rot. Bonds3

About methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate

methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate (PubChem CID 112991841) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate
PubChem CID112991841
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Namemethyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C9H15N3O4/c1-16-9(15)10-6-8(14)12-4-2-11(7-13)3-5-12/h7H,2-6H2,1H3,(H,10,15)
InChIKeyYZTOUSOJNMRLMO-UHFFFAOYSA-N
XLogP-1.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
1-cyclohexyl-3-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]urea
CID 112991840
4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
2-[[2-(4-formylpiperazin-1-yl)-2-oxoethyl]amino]-2-methyl-N-(methylaminomethyl)propanamide
CID 130281989
4-[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944496
2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 112991795
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
4-[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108942693
4-(4-hydroxypentanoyl)piperazine-1-carbaldehyde
CID 82113570
4-[2-(cyclohexylamino)acetyl]piperazine-1-carbaldehyde
CID 108993560
2-(2-fluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 112991834

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate (CID 112991841) is methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCN(C=O)CC1.
What is the InChIKey of methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate?
The InChIKey is YZTOUSOJNMRLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-16-9(15)10-6-8(14)12-4-2-11(7-13)3-5-12/h7H,2-6H2,1H3,(H,10,15).
What are the key properties of methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate?
methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate has a molecular weight of 229.24 g/mol, XLogP of -1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 112991841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).