methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate

C14H21N3O3 — CID 75442817

IUPACmethyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2ccc[nH]2)C(C)C1
InChIInChI=1S/C14H21N3O3/c1-11-10-16(7-5-13(18)20-2)8-9-17(11)14(19)12-4-3-6-15-12/h3-4,6,11,15H,5,7-10H2,1-2H3
InChIKeySNRDGXIIPZVYHR-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.72
Rot. Bonds4

About methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate

methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate (PubChem CID 75442817) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate
PubChem CID75442817
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2ccc[nH]2)C(C)C1
InChIInChI=1S/C14H21N3O3/c1-11-10-16(7-5-13(18)20-2)8-9-17(11)14(19)12-4-3-6-15-12/h3-4,6,11,15H,5,7-10H2,1-2H3
InChIKeySNRDGXIIPZVYHR-UHFFFAOYSA-N
XLogP0.72
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate (CID 75442817) is methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)c2ccc[nH]2)C(C)C1.
What is the InChIKey of methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate?
The InChIKey is SNRDGXIIPZVYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11-10-16(7-5-13(18)20-2)8-9-17(11)14(19)12-4-3-6-15-12/h3-4,6,11,15H,5,7-10H2,1-2H3.
What are the key properties of methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate?
methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate has a molecular weight of 279.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 75442817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).