methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate

C13H15BrFNO3 — CID 95295840

IUPACmethyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2cc(F)ccc2Br)CCO1
InChIInChI=1S/C13H15BrFNO3/c1-18-13(17)12-8-16(4-5-19-12)7-9-6-10(15)2-3-11(9)14/h2-3,6,12H,4-5,7-8H2,1H3/t12-/m0/s1
InChIKeyPIHGXTXOUUJFTJ-LBPRGKRZSA-N
MW332.17 g/mol
LogP1.96
Rot. Bonds3

About methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate

methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate (PubChem CID 95295840) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate
PubChem CID95295840
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2cc(F)ccc2Br)CCO1
InChIInChI=1S/C13H15BrFNO3/c1-18-13(17)12-8-16(4-5-19-12)7-9-6-10(15)2-3-11(9)14/h2-3,6,12H,4-5,7-8H2,1H3/t12-/m0/s1
InChIKeyPIHGXTXOUUJFTJ-LBPRGKRZSA-N
XLogP1.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
methyl 4-[(2-fluorophenyl)methyl]morpholine-2-carboxylate
CID 78926315
2-(2-bromo-5-fluorophenyl)-1-(4-propylmorpholin-2-yl)ethanone
CID 79668927
methyl 4-[[3-(aminomethyl)-5-fluorophenyl]methyl]morpholine-2-carboxylate
CID 115533840
methyl 4-[(2,3-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 113346045
methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 78926417
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
2-(2-bromo-4-fluorophenyl)-1-(4-ethylmorpholin-2-yl)ethanone
CID 79667003
methyl 4-ethylmorpholine-2-carboxylate
CID 78926280
methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate
CID 97159017
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681427
1-[(2-bromo-5-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905765

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate (CID 95295840) is methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate is COC(=O)[C@@H]1CN(Cc2cc(F)ccc2Br)CCO1.
What is the InChIKey of methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate?
The InChIKey is PIHGXTXOUUJFTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-18-13(17)12-8-16(4-5-19-12)7-9-6-10(15)2-3-11(9)14/h2-3,6,12H,4-5,7-8H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate?
methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate has a molecular weight of 332.17 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate is sourced from PubChem (CID 95295840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).