butyl 3-(3-bromophenyl)morpholine-4-carboxylate

C15H20BrNO3 — CID 175710304

IUPACbutyl 3-(3-bromophenyl)morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCOCC1c1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-2-3-8-20-15(18)17-7-9-19-11-14(17)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3
InChIKeyLTUSSMXQDDKHBJ-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.76
Rot. Bonds4

About butyl 3-(3-bromophenyl)morpholine-4-carboxylate

butyl 3-(3-bromophenyl)morpholine-4-carboxylate (PubChem CID 175710304) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is butyl 3-(3-bromophenyl)morpholine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-(3-bromophenyl)morpholine-4-carboxylate
PubChem CID175710304
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namebutyl 3-(3-bromophenyl)morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCOCC1c1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-2-3-8-20-15(18)17-7-9-19-11-14(17)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3
InChIKeyLTUSSMXQDDKHBJ-UHFFFAOYSA-N
XLogP3.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-bromophenyl)morpholine-4-carboxylate?
The IUPAC name of butyl 3-(3-bromophenyl)morpholine-4-carboxylate (CID 175710304) is butyl 3-(3-bromophenyl)morpholine-4-carboxylate.
What is the SMILES notation for butyl 3-(3-bromophenyl)morpholine-4-carboxylate?
The canonical SMILES for butyl 3-(3-bromophenyl)morpholine-4-carboxylate is CCCCOC(=O)N1CCOCC1c1cccc(Br)c1.
What is the InChIKey of butyl 3-(3-bromophenyl)morpholine-4-carboxylate?
The InChIKey is LTUSSMXQDDKHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-2-3-8-20-15(18)17-7-9-19-11-14(17)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3.
What are the key properties of butyl 3-(3-bromophenyl)morpholine-4-carboxylate?
butyl 3-(3-bromophenyl)morpholine-4-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-bromophenyl)morpholine-4-carboxylate is sourced from PubChem (CID 175710304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).