methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate

C16H24N2O2 — CID 45072946

IUPACmethyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate
SMILESCCCC[C@@H]1CNCCN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H24N2O2/c1-3-4-5-15-12-17-10-11-18(15)14-8-6-13(7-9-14)16(19)20-2/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-/m1/s1
InChIKeyNQPMDHYQXIBGMV-OAHLLOKOSA-N
MW276.38 g/mol
LogP2.44
Rot. Bonds5

About methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate

methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate (PubChem CID 45072946) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate
PubChem CID45072946
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate
SMILESCCCC[C@@H]1CNCCN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H24N2O2/c1-3-4-5-15-12-17-10-11-18(15)14-8-6-13(7-9-14)16(19)20-2/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-/m1/s1
InChIKeyNQPMDHYQXIBGMV-OAHLLOKOSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-butylpiperazin-1-yl)benzoate
CID 75088525
3-(2-butylpiperazin-1-yl)benzoic acid
CID 75088491
methyl 4-(3-butylpiperazin-1-yl)benzoate
CID 44828984
1-phenyl-2-propylpiperazine
CID 70549920
methyl 2-[1-(4-chlorophenyl)piperazin-2-yl]acetate
CID 23137063
3-[1-(4-fluorophenyl)piperazin-2-yl]propan-1-ol
CID 67722898
7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid
CID 67939607
methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
CID 75088533
2-ethyl-1-(4-iodophenyl)piperazine
CID 64931488
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
CID 134928063
2-(2-pentylpiperazin-1-yl)aniline
CID 70084517
2-(2-pentylpiperazin-1-yl)-1-phenylethanone
CID 66668802

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate (CID 45072946) is methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate is CCCC[C@@H]1CNCCN1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate?
The InChIKey is NQPMDHYQXIBGMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-4-5-15-12-17-10-11-18(15)14-8-6-13(7-9-14)16(19)20-2/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate?
methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate is sourced from PubChem (CID 45072946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).