(2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid

C8H14BrNO4 — CID 155438694

IUPAC(2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@H](COCCBr)C1
InChIInChI=1S/C8H14BrNO4/c9-1-3-13-6-7-5-10(8(11)12)2-4-14-7/h7H,1-6H2,(H,11,12)/t7-/m0/s1
InChIKeyPVXUMBWZXRKITI-ZETCQYMHSA-N
MW268.11 g/mol
LogP0.78
Rot. Bonds4

About (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid

(2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid (PubChem CID 155438694) has the molecular formula C8H14BrNO4 and a molecular weight of 268.11 g/mol. Its IUPAC name is (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid
PubChem CID155438694
Molecular FormulaC8H14BrNO4
Molecular Weight268.11 g/mol
Exact Mass267.01
IUPAC Name(2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@H](COCCBr)C1
InChIInChI=1S/C8H14BrNO4/c9-1-3-13-6-7-5-10(8(11)12)2-4-14-7/h7H,1-6H2,(H,11,12)/t7-/m0/s1
InChIKeyPVXUMBWZXRKITI-ZETCQYMHSA-N
XLogP0.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-ethylmorpholine-4-carboxylic acid
CID 121455686
2-[(tert-butylamino)oxymethyl]morpholine-4-carboxylic acid
CID 87400743
(2R)-2-(methylaminomethyl)morpholine-4-carboxylic acid
CID 138694205
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 68684608
2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]morpholine-4-carboxylic acid
CID 175467976
1-[2-(hydroxymethyl)morpholin-4-yl]-2-propoxyethanone
CID 103804092
2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81203713
(2-bromofuran-3-yl)-[(2R)-2-(cyclopropylmethoxymethyl)morpholin-4-yl]methanone
CID 100674768
5-[2-(cyclopropylmethoxymethyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 127935355
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
2-[2-(methoxymethyl)morpholine-4-carbonyl]cyclobutane-1-carboxylic acid
CID 120976260
1-[2-(bromomethyl)morpholin-4-yl]-2,2-dimethylpropan-1-one
CID 81211878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid (CID 155438694) is (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid is O=C(O)N1CCO[C@H](COCCBr)C1.
What is the InChIKey of (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid?
The InChIKey is PVXUMBWZXRKITI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14BrNO4/c9-1-3-13-6-7-5-10(8(11)12)2-4-14-7/h7H,1-6H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid?
(2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid has a molecular weight of 268.11 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 155438694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).