ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate

C16H30N2O4 — CID 101100448

IUPACditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
SMILESC[C@@H]1CC[C@H](C)N(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-11-9-10-12(2)18(14(20)22-16(6,7)8)17(11)13(19)21-15(3,4)5/h11-12H,9-10H2,1-8H3/t11-,12+
InChIKeyBJHRDMPIGHCJQG-TXEJJXNPSA-N
MW314.43 g/mol
LogP3.95
Rot. Bonds

About ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate

ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate (PubChem CID 101100448) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
PubChem CID101100448
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nameditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
SMILESC[C@@H]1CC[C@H](C)N(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-11-9-10-12(2)18(14(20)22-16(6,7)8)17(11)13(19)21-15(3,4)5/h11-12H,9-10H2,1-8H3/t11-,12+
InChIKeyBJHRDMPIGHCJQG-TXEJJXNPSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate
CID 102456456
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 130665668
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 90955389
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate (CID 101100448) is ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate is C[C@@H]1CC[C@H](C)N(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate?
The InChIKey is BJHRDMPIGHCJQG-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-11-9-10-12(2)18(14(20)22-16(6,7)8)17(11)13(19)21-15(3,4)5/h11-12H,9-10H2,1-8H3/t11-,12+.
What are the key properties of ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate?
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate has a molecular weight of 314.43 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate is sourced from PubChem (CID 101100448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).