2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate

C14H17NO5 — CID 6942487

IUPAC2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)OCC[NH+]1CCOCC1
InChIInChI=1S/C14H17NO5/c16-13(17)11-3-1-2-4-12(11)14(18)20-10-7-15-5-8-19-9-6-15/h1-4H,5-10H2,(H,16,17)
InChIKeyORADOZVQQUAMBR-UHFFFAOYSA-N
MW279.29 g/mol
LogP-1.88
Rot. Bonds5

About 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate

2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate (PubChem CID 6942487) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate.

Molecular Properties

Compound Name2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate
PubChem CID6942487
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)OCC[NH+]1CCOCC1
InChIInChI=1S/C14H17NO5/c16-13(17)11-3-1-2-4-12(11)14(18)20-10-7-15-5-8-19-9-6-15/h1-4H,5-10H2,(H,16,17)
InChIKeyORADOZVQQUAMBR-UHFFFAOYSA-N
XLogP-1.88
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
2-(4-iodobutoxycarbonyl)benzoate
CID 71347814
2-heptoxycarbonylbenzoate
CID 122715476
cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
CID 101274297
2-undecoxycarbonylbenzoate
CID 18752402
2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 6945563
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate
CID 155784758
2-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methylamino]benzoate
CID 26667820
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)
CID 175454491

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate?
The IUPAC name of 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate (CID 6942487) is 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate.
What is the SMILES notation for 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate?
The canonical SMILES for 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate is O=C([O-])c1ccccc1C(=O)OCC[NH+]1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate?
The InChIKey is ORADOZVQQUAMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-13(17)11-3-1-2-4-12(11)14(18)20-10-7-15-5-8-19-9-6-15/h1-4H,5-10H2,(H,16,17).
What are the key properties of 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate?
2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate has a molecular weight of 279.29 g/mol, XLogP of -1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate is sourced from PubChem (CID 6942487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).