[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate

C14H18Cl2NO3+ — CID 6956935

IUPAC[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate
SMILESC[C@@H](C[NH+]1CCOCC1)OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-10(9-17-4-6-19-7-5-17)20-14(18)12-3-2-11(15)8-13(12)16/h2-3,8,10H,4-7,9H2,1H3/p+1/t10-/m0/s1
InChIKeyAIKMXEUUCZWDSN-JTQLQIEISA-O
MW319.21 g/mol
LogP1.45
Rot. Bonds4

About [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate

[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate (PubChem CID 6956935) has the molecular formula C14H18Cl2NO3+ and a molecular weight of 319.21 g/mol. Its IUPAC name is [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate
PubChem CID6956935
Molecular FormulaC14H18Cl2NO3+
Molecular Weight319.21 g/mol
Exact Mass318.07
IUPAC Name[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate
SMILESC[C@@H](C[NH+]1CCOCC1)OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-10(9-17-4-6-19-7-5-17)20-14(18)12-3-2-11(15)8-13(12)16/h2-3,8,10H,4-7,9H2,1H3/p+1/t10-/m0/s1
InChIKeyAIKMXEUUCZWDSN-JTQLQIEISA-O
XLogP1.45
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
CID 6949317
[(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-chlorobenzoate
CID 6937718
1-morpholin-4-ium-4-ylpropan-2-yl 4-ethoxybenzoate chloride
CID 44656541
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2,4-dichlorobenzoate
CID 989933
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
[bis[(2,4-dichlorobenzoyl)oxy]methoxy-(2,4-dichlorobenzoyl)oxymethyl] 2,4-dichlorobenzoate
CID 57177466
pentan-2-yl 2-chloro-4-hydroxybenzoate
CID 70617362
(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
CID 7160349
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate (CID 6956935) is [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate is C[C@@H](C[NH+]1CCOCC1)OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is AIKMXEUUCZWDSN-JTQLQIEISA-O. The full InChI is InChI=1S/C14H17Cl2NO3/c1-10(9-17-4-6-19-7-5-17)20-14(18)12-3-2-11(15)8-13(12)16/h2-3,8,10H,4-7,9H2,1H3/p+1/t10-/m0/s1.
What are the key properties of [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate?
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 319.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 6956935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).