methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate

C20H24N2O4 — CID 118367051

IUPACmethyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(C(=O)c3ccco3)[C@@H](C)C2)cc1
InChIInChI=1S/C20H24N2O4/c1-14-11-21(13-16-6-8-17(9-7-16)20(24)25-3)12-15(2)22(14)19(23)18-5-4-10-26-18/h4-10,14-15H,11-13H2,1-3H3/t14-,15+
InChIKeyFHFKZNJSBJNCQO-GASCZTMLSA-N
MW356.42 g/mol
LogP2.80
Rot. Bonds4

About methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 118367051) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID118367051
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(C(=O)c3ccco3)[C@@H](C)C2)cc1
InChIInChI=1S/C20H24N2O4/c1-14-11-21(13-16-6-8-17(9-7-16)20(24)25-3)12-15(2)22(14)19(23)18-5-4-10-26-18/h4-10,14-15H,11-13H2,1-3H3/t14-,15+
InChIKeyFHFKZNJSBJNCQO-GASCZTMLSA-N
XLogP2.80
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate 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

4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 118367348
4-[[4-[4-(furan-2-yl)benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269495
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
4-[[4-[3-(furan-2-yl)benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269531
N-hydroxy-4-[[(3R,5S)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]benzamide
CID 118367551
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate (CID 118367051) is methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@@H](C)N(C(=O)c3ccco3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is FHFKZNJSBJNCQO-GASCZTMLSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14-11-21(13-16-6-8-17(9-7-16)20(24)25-3)12-15(2)22(14)19(23)18-5-4-10-26-18/h4-10,14-15H,11-13H2,1-3H3/t14-,15+.
What are the key properties of methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 356.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).