methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate

C15H18BrNO4 — CID 104773304

IUPACmethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H18BrNO4/c1-19-15(18)13-9-20-5-3-17(13)8-11-7-12(16)6-10-2-4-21-14(10)11/h6-7,13H,2-5,8-9H2,1H3
InChIKeyKJUURJWOKKVSGQ-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.76
Rot. Bonds3

About methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate

methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate (PubChem CID 104773304) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate
PubChem CID104773304
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Namemethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H18BrNO4/c1-19-15(18)13-9-20-5-3-17(13)8-11-7-12(16)6-10-2-4-21-14(10)11/h6-7,13H,2-5,8-9H2,1H3
InChIKeyKJUURJWOKKVSGQ-UHFFFAOYSA-N
XLogP1.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-methoxycarbonylmorpholin-4-yl)methyl]phenyl]acetic acid
CID 104775095
methyl 4-[(5-fluoro-2-methylphenyl)methyl]morpholine-3-carboxylate
CID 115970488
methyl 4-[(2,4-difluorophenyl)methyl]morpholine-3-carboxylate
CID 113253204
methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate
CID 104775034
methyl 4-[(2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 113247715
methyl 4-[[4-(aminomethyl)-2-methylphenyl]methyl]morpholine-3-carboxylate
CID 114478936
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072585
methyl 4-[(5-chloro-2-methoxyphenyl)methyl]morpholine-3-carboxylate
CID 115670695
methyl 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]morpholine-3-carboxylate
CID 115670642
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439665
methyl 4-[(3-chloro-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 103886869
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate?
The IUPAC name of methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate (CID 104773304) is methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate?
The canonical SMILES for methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate is COC(=O)C1COCCN1Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate?
The InChIKey is KJUURJWOKKVSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-19-15(18)13-9-20-5-3-17(13)8-11-7-12(16)6-10-2-4-21-14(10)11/h6-7,13H,2-5,8-9H2,1H3.
What are the key properties of methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate?
methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate is sourced from PubChem (CID 104773304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).