methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate

C17H25N3O3 — CID 113110433

IUPACmethyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)18-16(22)20-11-9-19(10-12-20)14-8-6-5-7-13(14)15(21)23-4/h5-8H,9-12H2,1-4H3,(H,18,22)
InChIKeyJOAAKYCMEQXLGI-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.10
Rot. Bonds2

About methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate

methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate (PubChem CID 113110433) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate
PubChem CID113110433
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)18-16(22)20-11-9-19(10-12-20)14-8-6-5-7-13(14)15(21)23-4/h5-8H,9-12H2,1-4H3,(H,18,22)
InChIKeyJOAAKYCMEQXLGI-UHFFFAOYSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137
methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
CID 113106604
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113629
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113008
methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113586
methyl 2-[4-[(2-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113699
methyl 2-[4-[(4-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113775
methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate
CID 113078375

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate (CID 113110433) is methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate?
The InChIKey is JOAAKYCMEQXLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)18-16(22)20-11-9-19(10-12-20)14-8-6-5-7-13(14)15(21)23-4/h5-8H,9-12H2,1-4H3,(H,18,22).
What are the key properties of methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate?
methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate has a molecular weight of 319.41 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113110433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).