methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate

C13H25N3O2 — CID 112739454

IUPACmethyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC(N2CCNCC2)C1
InChIInChI=1S/C13H25N3O2/c1-18-13(17)3-2-7-15-8-4-12(11-15)16-9-5-14-6-10-16/h12,14H,2-11H2,1H3
InChIKeyVDJKPHKCKGSNDQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.08
Rot. Bonds5

About methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate

methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate (PubChem CID 112739454) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate
PubChem CID112739454
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC(N2CCNCC2)C1
InChIInChI=1S/C13H25N3O2/c1-18-13(17)3-2-7-15-8-4-12(11-15)16-9-5-14-6-10-16/h12,14H,2-11H2,1H3
InChIKeyVDJKPHKCKGSNDQ-UHFFFAOYSA-N
XLogP-0.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-piperazin-1-ylazetidin-1-yl)propanoate
CID 66197137
methyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate
CID 90717015
methyl 4-(4-cyclopropylpiperazin-1-yl)butanoate
CID 61441517
methyl 4-(3-methoxypyrrolidin-1-yl)butanoate
CID 103535204
methyl 3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoate
CID 95154053
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate
CID 120967454
methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride
CID 120967453
1-[1-(2,2-dimethoxyethyl)pyrrolidin-3-yl]piperazine
CID 112739446
methyl 4-[2-(aminomethyl)morpholin-4-yl]butanoate
CID 114398668
1-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]piperazine
CID 63169674
methyl 4-(azocan-1-yl)butanoate
CID 43377737

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate?
The IUPAC name of methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate (CID 112739454) is methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate?
The canonical SMILES for methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate is COC(=O)CCCN1CCC(N2CCNCC2)C1.
What is the InChIKey of methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate?
The InChIKey is VDJKPHKCKGSNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-18-13(17)3-2-7-15-8-4-12(11-15)16-9-5-14-6-10-16/h12,14H,2-11H2,1H3.
What are the key properties of methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate?
methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate has a molecular weight of 255.36 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate is sourced from PubChem (CID 112739454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).