methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate

C15H20BrNO4 — CID 97317840

IUPACmethyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(O)CN1CCO[C@H](c2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrNO4/c1-15(19,14(18)20-2)10-17-6-7-21-13(9-17)11-4-3-5-12(16)8-11/h3-5,8,13,19H,6-7,9-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyXEYBVDKSXOUEBL-ZFWWWQNUSA-N
MW358.23 g/mol
LogP1.75
Rot. Bonds4

About methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate

methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate (PubChem CID 97317840) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate
PubChem CID97317840
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Namemethyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(O)CN1CCO[C@H](c2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrNO4/c1-15(19,14(18)20-2)10-17-6-7-21-13(9-17)11-4-3-5-12(16)8-11/h3-5,8,13,19H,6-7,9-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyXEYBVDKSXOUEBL-ZFWWWQNUSA-N
XLogP1.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(3-bromophenyl)morpholin-4-yl]acetic acid
CID 124704474
(2S)-2-(3-bromophenyl)-4-(2,2-dimethoxyethyl)morpholine
CID 99640543
2-[2-(3-bromophenyl)morpholin-4-yl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60609355
2-[2-(3-bromophenyl)morpholin-4-yl]-N-prop-2-enylacetamide
CID 47090002
2-amino-1-[2-(3-bromophenyl)morpholin-4-yl]pentan-1-one;hydrochloride
CID 86779755
1-[2-(3-bromophenyl)morpholin-4-yl]-2-(2-methoxyethylamino)ethanone
CID 119757105
2-(3-bromophenyl)-4-methylmorpholine
CID 82184638
methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate
CID 60609675
(2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine
CID 95315646
2-(3-bromophenyl)-N,N-diethylmorpholine-4-carboxamide
CID 110364441
methyl 2-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]acetate
CID 71981585
4-amino-1-[2-(3-bromophenyl)morpholin-4-yl]-3-methoxybutan-1-one;hydrochloride
CID 120590693

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate (CID 97317840) is methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate is COC(=O)[C@@](C)(O)CN1CCO[C@H](c2cccc(Br)c2)C1.
What is the InChIKey of methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate?
The InChIKey is XEYBVDKSXOUEBL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(19,14(18)20-2)10-17-6-7-21-13(9-17)11-4-3-5-12(16)8-11/h3-5,8,13,19H,6-7,9-10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate?
methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate has a molecular weight of 358.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 97317840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).