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

C18H21N3O3 — CID 95299206

IUPACmethyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)[C@H](C)C2)cc1
InChIInChI=1S/C18H21N3O3/c1-13-12-20(15-7-5-14(6-8-15)18(23)24-2)10-11-21(13)17(22)16-4-3-9-19-16/h3-9,13,19H,10-12H2,1-2H3/t13-/m1/s1
InChIKeyKUUJZGAGIZNWLH-CYBMUJFWSA-N
MW327.38 g/mol
LogP2.15
Rot. Bonds3

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

methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate (PubChem CID 95299206) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
PubChem CID95299206
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)[C@H](C)C2)cc1
InChIInChI=1S/C18H21N3O3/c1-13-12-20(15-7-5-14(6-8-15)18(23)24-2)10-11-21(13)17(22)16-4-3-9-19-16/h3-9,13,19H,10-12H2,1-2H3/t13-/m1/s1
InChIKeyKUUJZGAGIZNWLH-CYBMUJFWSA-N
XLogP2.15
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 4-[(3S)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299207
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate
CID 166335484
methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
CID 86876273
methyl 3-[3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoate
CID 75442817
methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
CID 100853368
methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate
CID 95595698
methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
CID 51104066
methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 94800587
methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
CID 124839911
methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate
CID 97024663

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate (CID 95299206) is methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate?
The InChIKey is KUUJZGAGIZNWLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-12-20(15-7-5-14(6-8-15)18(23)24-2)10-11-21(13)17(22)16-4-3-9-19-16/h3-9,13,19H,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate?
methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 95299206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).