[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate

C15H23FN2O2+2 — CID 6937727

IUPAC[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
SMILESC[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1F
InChIInChI=1S/C15H21FN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-5-3-4-6-14(13)16/h3-6,12H,7-11H2,1-2H3/p+2/t12-/m1/s1
InChIKeyDNVMQTVCORLUES-GFCCVEGCSA-P
MW282.36 g/mol
LogP-1.22
Rot. Bonds4

About [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate

[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate (PubChem CID 6937727) has the molecular formula C15H23FN2O2+2 and a molecular weight of 282.36 g/mol. Its IUPAC name is [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
PubChem CID6937727
Molecular FormulaC15H23FN2O2+2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
SMILESC[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1F
InChIInChI=1S/C15H21FN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-5-3-4-6-14(13)16/h3-6,12H,7-11H2,1-2H3/p+2/t12-/m1/s1
InChIKeyDNVMQTVCORLUES-GFCCVEGCSA-P
XLogP-1.22
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
CID 6937718
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
CID 6964799
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
CID 4139251
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
pent-4-yn-2-yl 2-fluorobenzoate
CID 167882437
1-(dimethylamino)ethyl 2-fluorobenzoate
CID 175337343
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
CID 6949317
1-(propylamino)propan-2-yl 2-fluorobenzoate
CID 82532670
[(2S)-1-morpholin-4-ylpropan-2-yl] 2-fluorobenzoate
CID 844339

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate?
The IUPAC name of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate (CID 6937727) is [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate is C[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1F.
What is the InChIKey of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate?
The InChIKey is DNVMQTVCORLUES-GFCCVEGCSA-P. The full InChI is InChI=1S/C15H21FN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-5-3-4-6-14(13)16/h3-6,12H,7-11H2,1-2H3/p+2/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate?
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate has a molecular weight of 282.36 g/mol, XLogP of -1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 6937727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).