2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid

C13H15BrClNO3 — CID 113471103

IUPAC2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClNO3/c14-10-2-1-9(12(15)5-10)7-16-3-4-19-8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
InChIKeyOGNPRSGATUMOHJ-UHFFFAOYSA-N
MW348.62 g/mol
LogP2.78
Rot. Bonds4

About 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid

2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid (PubChem CID 113471103) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid
PubChem CID113471103
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClNO3/c14-10-2-1-9(12(15)5-10)7-16-3-4-19-8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
InChIKeyOGNPRSGATUMOHJ-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-4-[(4-bromo-2-chlorophenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 128983411
2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid
CID 117009374
4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine
CID 54971347
4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 113228500
2-[(3S)-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]morpholin-3-yl]acetic acid
CID 95716426
2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid
CID 74243764
1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744992
2-[(3R)-4-[[2-(2-phenylethoxy)phenyl]methyl]morpholin-3-yl]acetic acid
CID 95729743
2-[4-[[2-(2-phenylethoxy)phenyl]methyl]morpholin-3-yl]acetic acid
CID 56917100
2-[4-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]morpholin-3-yl]acetic acid
CID 83084462
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
CID 107971589
2-[4-(9H-fluoren-2-ylmethyl)morpholin-3-yl]acetic acid
CID 56913375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid (CID 113471103) is 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid is O=C(O)CC1COCCN1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid?
The InChIKey is OGNPRSGATUMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c14-10-2-1-9(12(15)5-10)7-16-3-4-19-8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18).
What are the key properties of 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid?
2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid has a molecular weight of 348.62 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 113471103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).