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

C15H23ClN2O2+2 — CID 6937718

IUPAC[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
SMILESC[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1Cl
InChIInChI=1S/C15H21ClN2O2/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
InChIKeyJDBVIAAKYJHKPC-GFCCVEGCSA-P
MW298.81 g/mol
LogP-0.70
Rot. Bonds4

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

[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate (PubChem CID 6937718) has the molecular formula C15H23ClN2O2+2 and a molecular weight of 298.81 g/mol. Its IUPAC name is [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
PubChem CID6937718
Molecular FormulaC15H23ClN2O2+2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
SMILESC[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1Cl
InChIInChI=1S/C15H21ClN2O2/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
InChIKeyJDBVIAAKYJHKPC-GFCCVEGCSA-P
XLogP-0.70
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(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
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
CID 6964799
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate
CID 7066433
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate
CID 6956935
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
CID 6949317
1-morpholin-4-ylpropan-2-yl 2-chlorobenzoate;hydrochloride
CID 2913162
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
CID 4139253

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate?
The IUPAC name of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate (CID 6937718) is [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate?
The canonical SMILES for [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate is C[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1Cl.
What is the InChIKey of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate?
The InChIKey is JDBVIAAKYJHKPC-GFCCVEGCSA-P. The full InChI is InChI=1S/C15H21ClN2O2/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-chlorobenzoate?
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate has a molecular weight of 298.81 g/mol, XLogP of -0.70, 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-chlorobenzoate is sourced from PubChem (CID 6937718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).