(6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate

C13H16ClNO4 — CID 142785247

IUPAC(6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate
SMILESCON1C(OC(=O)c2ccccc2)COC(Cl)C1C
InChIInChI=1S/C13H16ClNO4/c1-9-12(14)18-8-11(15(9)17-2)19-13(16)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3
InChIKeyWPNHGHMZJBWMLZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.02
Rot. Bonds3

About (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate

(6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate (PubChem CID 142785247) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate.

Molecular Properties

Compound Name(6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate
PubChem CID142785247
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name(6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate
SMILESCON1C(OC(=O)c2ccccc2)COC(Cl)C1C
InChIInChI=1S/C13H16ClNO4/c1-9-12(14)18-8-11(15(9)17-2)19-13(16)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3
InChIKeyWPNHGHMZJBWMLZ-UHFFFAOYSA-N
XLogP2.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate
CID 67675297
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(2R,4R,5S)-3-benzoyloxy-2-hydroxy-5-methyloxan-4-yl] benzoate
CID 58572330
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(2,2-dioxo-1,3,2-dioxathian-5-yl) benzoate
CID 10801175
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(4-methoxycyclohexyl) benzoate
CID 101493670

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate?
The IUPAC name of (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate (CID 142785247) is (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate.
What is the SMILES notation for (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate?
The canonical SMILES for (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate is CON1C(OC(=O)c2ccccc2)COC(Cl)C1C.
What is the InChIKey of (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate?
The InChIKey is WPNHGHMZJBWMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9-12(14)18-8-11(15(9)17-2)19-13(16)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3.
What are the key properties of (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate?
(6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate has a molecular weight of 285.73 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate is sourced from PubChem (CID 142785247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).