ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate

C15H26N2O5 — CID 168880403

IUPACditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-9-7-8-11(10-18)17(16)13(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyGYMMDMXCPKEWHL-NSHDSACASA-N
MW314.38 g/mol
LogP2.74
Rot. Bonds1

About ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate

ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate (PubChem CID 168880403) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate
PubChem CID168880403
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-9-7-8-11(10-18)17(16)13(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyGYMMDMXCPKEWHL-NSHDSACASA-N
XLogP2.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate
CID 25180624
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate
CID 87788589
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate (CID 168880403) is ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate?
The InChIKey is GYMMDMXCPKEWHL-NSHDSACASA-N. The full InChI is InChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-9-7-8-11(10-18)17(16)13(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate?
ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate is sourced from PubChem (CID 168880403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).