[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate

C15H21FN2O2 — CID 755779

IUPAC[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate
SMILESC[C@@H](CN1CCN(C)CC1)OC(=O)c1cccc(F)c1
InChIInChI=1S/C15H21FN2O2/c1-12(11-18-8-6-17(2)7-9-18)20-15(19)13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3/t12-/m0/s1
InChIKeyODMNRTFCRVSWLT-LBPRGKRZSA-N
MW280.34 g/mol
LogP1.62
Rot. Bonds4

About [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate

[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate (PubChem CID 755779) 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] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate
PubChem CID755779
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate
SMILESC[C@@H](CN1CCN(C)CC1)OC(=O)c1cccc(F)c1
InChIInChI=1S/C15H21FN2O2/c1-12(11-18-8-6-17(2)7-9-18)20-15(19)13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3/t12-/m0/s1
InChIKeyODMNRTFCRVSWLT-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

Analyze [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate 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

1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate
CID 3152962
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
CID 755785
[(2S)-1-morpholin-4-ylpropan-2-yl] 3-chlorobenzoate
CID 807409
1-morpholin-4-ylpropan-2-yl 3-phenylbenzoate
CID 123332358
1-morpholin-4-ylpropan-2-yl 3-methoxybenzoate
CID 2913104
pentadecan-2-yl 3-fluorobenzoate
CID 579150
[(2R)-1-morpholin-4-ylpropan-2-yl] 4-fluorobenzoate
CID 844363
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523873
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate
CID 937223
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
1-[2-(2,6-dibromophenoxy)propyl]-4-methylpiperazine
CID 53233588

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate (CID 755779) is [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate is C[C@@H](CN1CCN(C)CC1)OC(=O)c1cccc(F)c1.
What is the InChIKey of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate?
The InChIKey is ODMNRTFCRVSWLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-12(11-18-8-6-17(2)7-9-18)20-15(19)13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate?
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-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] 3-fluorobenzoate is sourced from PubChem (CID 755779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).