methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate

C14H18BrNO4 — CID 169323567

IUPACmethyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccccc1C(Br)(OC)N1CCOCC1
InChIInChI=1S/C14H18BrNO4/c1-18-13(17)11-5-3-4-6-12(11)14(15,19-2)16-7-9-20-10-8-16/h3-6H,7-10H2,1-2H3
InChIKeyDQZSLEHTQPGPGZ-UHFFFAOYSA-N
MW344.20 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate

methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate (PubChem CID 169323567) has the molecular formula C14H18BrNO4 and a molecular weight of 344.20 g/mol. Its IUPAC name is methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate
PubChem CID169323567
Molecular FormulaC14H18BrNO4
Molecular Weight344.20 g/mol
Exact Mass343.04
IUPAC Namemethyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccccc1C(Br)(OC)N1CCOCC1
InChIInChI=1S/C14H18BrNO4/c1-18-13(17)11-5-3-4-6-12(11)14(15,19-2)16-7-9-20-10-8-16/h3-6H,7-10H2,1-2H3
InChIKeyDQZSLEHTQPGPGZ-UHFFFAOYSA-N
XLogP1.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate?
The IUPAC name of methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate (CID 169323567) is methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate is COC(=O)c1ccccc1C(Br)(OC)N1CCOCC1.
What is the InChIKey of methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate?
The InChIKey is DQZSLEHTQPGPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-18-13(17)11-5-3-4-6-12(11)14(15,19-2)16-7-9-20-10-8-16/h3-6H,7-10H2,1-2H3.
What are the key properties of methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate?
methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate has a molecular weight of 344.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromo-methoxy-morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 169323567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).