methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate

C18H25N3O3 — CID 89310789

IUPACmethyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)C3CCCC3)CC2)c(N)c1
InChIInChI=1S/C18H25N3O3/c1-24-18(23)14-6-7-16(15(19)12-14)20-8-10-21(11-9-20)17(22)13-4-2-3-5-13/h6-7,12-13H,2-5,8-11,19H2,1H3
InChIKeyACBPRDGWXSWUGE-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.89
Rot. Bonds3

About methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate

methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate (PubChem CID 89310789) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
PubChem CID89310789
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)C3CCCC3)CC2)c(N)c1
InChIInChI=1S/C18H25N3O3/c1-24-18(23)14-6-7-16(15(19)12-14)20-8-10-21(11-9-20)17(22)13-4-2-3-5-13/h6-7,12-13H,2-5,8-11,19H2,1H3
InChIKeyACBPRDGWXSWUGE-UHFFFAOYSA-N
XLogP1.89
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55906541
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
[4-(3-amino-4-pyridinyl)piperazin-1-yl]-cyclopentylmethanone
CID 43462423
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate (CID 89310789) is methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)C3CCCC3)CC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate?
The InChIKey is ACBPRDGWXSWUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-24-18(23)14-6-7-16(15(19)12-14)20-8-10-21(11-9-20)17(22)13-4-2-3-5-13/h6-7,12-13H,2-5,8-11,19H2,1H3.
What are the key properties of methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate?
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate has a molecular weight of 331.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 89310789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).