tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione

C14H21Cl3N4O6 — CID 123628570

IUPACtert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CCO1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
InChIInChI=1S/C11H21NO3.C3Cl3N3O3/c1-5-9-8-12(6-7-14-9)10(13)15-11(2,3)4;4-7-1(10)8(5)3(12)9(6)2(7)11/h9H,5-8H2,1-4H3;/t9-;/m0./s1
InChIKeyXJEZXPNUXLSDAO-FVGYRXGTSA-N
MW447.70 g/mol
LogP1.21
Rot. Bonds1

About tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione

tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione (PubChem CID 123628570) has the molecular formula C14H21Cl3N4O6 and a molecular weight of 447.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
PubChem CID123628570
Molecular FormulaC14H21Cl3N4O6
Molecular Weight447.70 g/mol
Exact Mass446.05
IUPAC Nametert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CCO1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
InChIInChI=1S/C11H21NO3.C3Cl3N3O3/c1-5-9-8-12(6-7-14-9)10(13)15-11(2,3)4;4-7-1(10)8(5)3(12)9(6)2(7)11/h9H,5-8H2,1-4H3;/t9-;/m0./s1
InChIKeyXJEZXPNUXLSDAO-FVGYRXGTSA-N
XLogP1.21
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.70
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
CID 159190237
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl 2-(3-amino-3-oxopropyl)morpholine-4-carboxylate
CID 175429162
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl 2-[[cyclopropylmethyl(methyl)sulfamoyl]methyl]morpholine-4-carboxylate
CID 126823150
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
tert-butyl (2R)-2-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]morpholine-4-carboxylate
CID 168707579
tert-butyl (2S)-2-(3-methoxy-3-oxopropyl)morpholine-4-carboxylate
CID 172685456
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 160517937
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione (CID 123628570) is tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione is CC[C@H]1CN(C(=O)OC(C)(C)C)CCO1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.
What is the InChIKey of tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XJEZXPNUXLSDAO-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H21NO3.C3Cl3N3O3/c1-5-9-8-12(6-7-14-9)10(13)15-11(2,3)4;4-7-1(10)8(5)3(12)9(6)2(7)11/h9H,5-8H2,1-4H3;/t9-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?
tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione has a molecular weight of 447.70 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 123628570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).