[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate

C15H21FN2O2 — CID 755785

IUPAC[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
SMILESC[C@@H](CN1CCN(C)CC1)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyZLSVQEWOSQJTNW-LBPRGKRZSA-N
MW280.34 g/mol
LogP1.62
Rot. Bonds4

About [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate

[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate (PubChem CID 755785) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
PubChem CID755785
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
SMILESC[C@@H](CN1CCN(C)CC1)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyZLSVQEWOSQJTNW-LBPRGKRZSA-N
XLogP1.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-morpholin-4-ylpropan-2-yl] 4-fluorobenzoate
CID 844363
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate
CID 755779
1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate
CID 3152962
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate
CID 3151287
1-morpholin-4-ylpropan-2-yl 4-methoxybenzoate chloride
CID 53352536
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
1-piperidin-1-ylpropan-2-yl 2-(4-fluorophenoxy)acetate
CID 2928612
1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 118289532
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825867

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate (CID 755785) is [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate is C[C@@H](CN1CCN(C)CC1)OC(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate?
The InChIKey is ZLSVQEWOSQJTNW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate?
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate has a molecular weight of 280.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 755785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).