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

C13H22N2O5 — CID 174609939

IUPACtert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate
SMILESCC(=O)OC1(C)CC(=O)N(C)[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C13H22N2O5/c1-8(16)19-13(5)7-9(17)15(6)10(14-13)11(18)20-12(2,3)4/h10,14H,7H2,1-6H3/t10-,13?/m0/s1
InChIKeyCKLHEEVMMKWHDP-NKUHCKNESA-N
MW286.33 g/mol
LogP0.39
Rot. Bonds2

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

tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate (PubChem CID 174609939) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate
PubChem CID174609939
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Nametert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate
SMILESCC(=O)OC1(C)CC(=O)N(C)[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C13H22N2O5/c1-8(16)19-13(5)7-9(17)15(6)10(14-13)11(18)20-12(2,3)4/h10,14H,7H2,1-6H3/t10-,13?/m0/s1
InChIKeyCKLHEEVMMKWHDP-NKUHCKNESA-N
XLogP0.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 124671307
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CID 151926495
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CID 46183778
tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
CID 59593712
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CID 158781811
tert-butyl 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 20594915
tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate
CID 89216650
tert-butyl (3R)-4-ethenyl-2,2-dimethyloxolane-3-carboxylate
CID 89313667
tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
CID 178132419
tert-butyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899
tert-butyl (3R)-5-oxopyrrolidine-3-carboxylate
CID 124575955
tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate
CID 135039760

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate?
The IUPAC name of tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate (CID 174609939) is tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate is CC(=O)OC1(C)CC(=O)N(C)[C@@H](C(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate?
The InChIKey is CKLHEEVMMKWHDP-NKUHCKNESA-N. The full InChI is InChI=1S/C13H22N2O5/c1-8(16)19-13(5)7-9(17)15(6)10(14-13)11(18)20-12(2,3)4/h10,14H,7H2,1-6H3/t10-,13?/m0/s1.
What are the key properties of tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate?
tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-acetyloxy-1,4-dimethyl-6-oxo-1,3-diazinane-2-carboxylate is sourced from PubChem (CID 174609939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).