tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate

C16H20BrNO4 — CID 129373502

IUPACtert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C[C@H](c2cccc(Br)c2)OCC1=O
InChIInChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)9-18-8-13(21-10-14(18)19)11-5-4-6-12(17)7-11/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyZGSXASGAHAHFJV-CYBMUJFWSA-N
MW370.24 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate

tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate (PubChem CID 129373502) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate
PubChem CID129373502
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Nametert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C[C@H](c2cccc(Br)c2)OCC1=O
InChIInChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)9-18-8-13(21-10-14(18)19)11-5-4-6-12(17)7-11/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyZGSXASGAHAHFJV-CYBMUJFWSA-N
XLogP2.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175470940
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
5-(3-bromophenyl)-3-ethyl-1,3-oxazolidin-2-one
CID 83903279
tert-butyl 4-(4-ethyl-5-oxomorpholin-2-yl)indole-1-carboxylate
CID 13144042
methyl (2S)-3-[(2R)-2-(3-bromophenyl)morpholin-4-yl]-2-hydroxy-2-methylpropanoate
CID 97317840
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
2-[(2S)-2-(3-bromophenyl)morpholin-4-yl]acetic acid
CID 124704474
tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
CID 167386572
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
2-(3-bromophenyl)-N,N-diethylmorpholine-4-carboxamide
CID 110364441
2-[2-(3-bromophenyl)morpholin-4-yl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60609355
tert-butyl 2-[(4R)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 125482450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate (CID 129373502) is tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate is CC(C)(C)OC(=O)CN1C[C@H](c2cccc(Br)c2)OCC1=O.
What is the InChIKey of tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate?
The InChIKey is ZGSXASGAHAHFJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)9-18-8-13(21-10-14(18)19)11-5-4-6-12(17)7-11/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate?
tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate has a molecular weight of 370.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate is sourced from PubChem (CID 129373502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).