ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate

C14H26N4O4 — CID 122634037

IUPACditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate
SMILESC=NN/N=N/[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N4O4/c1-13(2,3)21-11(19)9-8-10(16-18-17-15-7)12(20)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,17)/t10-/m0/s1
InChIKeyXXKWBQFVAKQHIT-JTQLQIEISA-N
MW314.39 g/mol
LogP2.39
Rot. Bonds7

About ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate

ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate (PubChem CID 122634037) has the molecular formula C14H26N4O4 and a molecular weight of 314.39 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate
PubChem CID122634037
Molecular FormulaC14H26N4O4
Molecular Weight314.39 g/mol
Exact Mass314.20
IUPAC Nameditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate
SMILESC=NN/N=N/[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N4O4/c1-13(2,3)21-11(19)9-8-10(16-18-17-15-7)12(20)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,17)/t10-/m0/s1
InChIKeyXXKWBQFVAKQHIT-JTQLQIEISA-N
XLogP2.39
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4-methylpentanoate
CID 14724205
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
CID 86751149
tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
CID 90830767
tert-butyl 4,5-diaminopentanoate
CID 54288904
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate (CID 122634037) is ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate is C=NN/N=N/[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate?
The InChIKey is XXKWBQFVAKQHIT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H26N4O4/c1-13(2,3)21-11(19)9-8-10(16-18-17-15-7)12(20)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,17)/t10-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate?
ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate has a molecular weight of 314.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate is sourced from PubChem (CID 122634037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).