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

C15H22NO4+ — CID 6949317

IUPAC[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H](C)C[NH+]1CCOCC1
InChIInChI=1S/C15H21NO4/c1-12(11-16-7-9-19-10-8-16)20-15(17)13-5-3-4-6-14(13)18-2/h3-6,12H,7-11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyOLOYPVJKDWAERB-LBPRGKRZSA-O
MW280.34 g/mol
LogP0.16
Rot. Bonds5

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

[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate (PubChem CID 6949317) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
PubChem CID6949317
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H](C)C[NH+]1CCOCC1
InChIInChI=1S/C15H21NO4/c1-12(11-16-7-9-19-10-8-16)20-15(17)13-5-3-4-6-14(13)18-2/h3-6,12H,7-11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyOLOYPVJKDWAERB-LBPRGKRZSA-O
XLogP0.16
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
CID 6964799
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate
CID 6956935
[(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 2-(4-methoxyphenyl)acetate
CID 5204807
1-morpholin-4-ium-4-ylpropan-2-yl 4-ethoxybenzoate chloride
CID 44656541
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
1-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
1-[2-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropoxy]phenyl]ethanone
CID 7187819
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate?
The IUPAC name of [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate (CID 6949317) is [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate?
The canonical SMILES for [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate is COc1ccccc1C(=O)O[C@@H](C)C[NH+]1CCOCC1.
What is the InChIKey of [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate?
The InChIKey is OLOYPVJKDWAERB-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H21NO4/c1-12(11-16-7-9-19-10-8-16)20-15(17)13-5-3-4-6-14(13)18-2/h3-6,12H,7-11H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate?
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate has a molecular weight of 280.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 6949317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).