methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate

C13H16BrNO3 — CID 172876070

IUPACmethyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1cccc(Br)c1CN1CCOCC1
InChIInChI=1S/C13H16BrNO3/c1-17-13(16)10-3-2-4-12(14)11(10)9-15-5-7-18-8-6-15/h2-4H,5-9H2,1H3
InChIKeyXNUGSVYYEPZMNB-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.07
Rot. Bonds3

About methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate

methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate (PubChem CID 172876070) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate
PubChem CID172876070
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1cccc(Br)c1CN1CCOCC1
InChIInChI=1S/C13H16BrNO3/c1-17-13(16)10-3-2-4-12(14)11(10)9-15-5-7-18-8-6-15/h2-4H,5-9H2,1H3
InChIKeyXNUGSVYYEPZMNB-UHFFFAOYSA-N
XLogP2.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 172876083
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
methyl 4-methoxy-2-(morpholin-4-ylmethyl)benzoate
CID 67322163
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
methyl 2-(hydroxymethyl)-4-(morpholin-4-ylmethyl)benzoate
CID 58137671
methyl 2-amino-3-(3-morpholin-4-ylpropylamino)benzoate
CID 115544710
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
2-(morpholin-4-ylmethyl)-3-phenylbenzoic acid
CID 144848835
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
CID 131887032
CID 131887032

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate (CID 172876070) is methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate is COC(=O)c1cccc(Br)c1CN1CCOCC1.
What is the InChIKey of methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate?
The InChIKey is XNUGSVYYEPZMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-17-13(16)10-3-2-4-12(14)11(10)9-15-5-7-18-8-6-15/h2-4H,5-9H2,1H3.
What are the key properties of methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate?
methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate has a molecular weight of 314.18 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 172876070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).