tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate

C12H22N2O3 — CID 151926495

IUPACtert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate
SMILESCC1CC(=O)N(C)[C@@](C)(C(=O)OC(C)(C)C)N1
InChIInChI=1S/C12H22N2O3/c1-8-7-9(15)14(6)12(5,13-8)10(16)17-11(2,3)4/h8,13H,7H2,1-6H3/t8?,12-/m0/s1
InChIKeySXWBOIWPPXNQOC-MYIOLCAUSA-N
MW242.32 g/mol
LogP0.88
Rot. Bonds1

About tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate

tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate (PubChem CID 151926495) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate
PubChem CID151926495
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate
SMILESCC1CC(=O)N(C)[C@@](C)(C(=O)OC(C)(C)C)N1
InChIInChI=1S/C12H22N2O3/c1-8-7-9(15)14(6)12(5,13-8)10(16)17-11(2,3)4/h8,13H,7H2,1-6H3/t8?,12-/m0/s1
InChIKeySXWBOIWPPXNQOC-MYIOLCAUSA-N
XLogP0.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate (CID 151926495) is tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate is CC1CC(=O)N(C)[C@@](C)(C(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate?
The InChIKey is SXWBOIWPPXNQOC-MYIOLCAUSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8-7-9(15)14(6)12(5,13-8)10(16)17-11(2,3)4/h8,13H,7H2,1-6H3/t8?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate?
tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate is sourced from PubChem (CID 151926495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).