2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid

C15H18BrNO6 — CID 129465784

IUPAC2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid
SMILESCOc1cc(C(=O)N2CCO[C@@H](CC(=O)O)C2)cc(OC)c1Br
InChIInChI=1S/C15H18BrNO6/c1-21-11-5-9(6-12(22-2)14(11)16)15(20)17-3-4-23-10(8-17)7-13(18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyIGEXJJICGGGQJB-JTQLQIEISA-N
MW388.21 g/mol
LogP1.78
Rot. Bonds5

About 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid

2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid (PubChem CID 129465784) has the molecular formula C15H18BrNO6 and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid
PubChem CID129465784
Molecular FormulaC15H18BrNO6
Molecular Weight388.21 g/mol
Exact Mass387.03
IUPAC Name2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid
SMILESCOc1cc(C(=O)N2CCO[C@@H](CC(=O)O)C2)cc(OC)c1Br
InChIInChI=1S/C15H18BrNO6/c1-21-11-5-9(6-12(22-2)14(11)16)15(20)17-3-4-23-10(8-17)7-13(18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyIGEXJJICGGGQJB-JTQLQIEISA-N
XLogP1.78
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholine-2-carboxylic acid
CID 129466116
2-[4-(2,6-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 119942694
2-[4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]morpholin-2-yl]acetic acid
CID 119247780
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid
CID 107938149
2-[(2S)-4-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]morpholin-2-yl]acetic acid
CID 125120187
2-[4-(2-fluoro-6-methoxybenzoyl)morpholin-2-yl]acetic acid
CID 66435743
2-[4-(3-ethoxybenzoyl)morpholin-2-yl]acetic acid
CID 119248791
2-[4-(4-methoxypyridine-2-carbonyl)morpholin-2-yl]acetic acid
CID 136536333
2-[4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]acetic acid
CID 119247934
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 81210339

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid (CID 129465784) is 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid is COc1cc(C(=O)N2CCO[C@@H](CC(=O)O)C2)cc(OC)c1Br.
What is the InChIKey of 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid?
The InChIKey is IGEXJJICGGGQJB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18BrNO6/c1-21-11-5-9(6-12(22-2)14(11)16)15(20)17-3-4-23-10(8-17)7-13(18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid?
2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid has a molecular weight of 388.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 129465784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).