tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate

C11H21N5O2 — CID 91287661

IUPACtert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate
SMILESC/N=N/N=C(N)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)16-6-5-8(7-16)9(12)14-15-13-4/h8H,5-7H2,1-4H3,(H2,12,13,14)
InChIKeyDJLJVQKGDMCAFQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.60
Rot. Bonds2

About tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate (PubChem CID 91287661) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate
PubChem CID91287661
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Nametert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate
SMILESC/N=N/N=C(N)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)16-6-5-8(7-16)9(12)14-15-13-4/h8H,5-7H2,1-4H3,(H2,12,13,14)
InChIKeyDJLJVQKGDMCAFQ-UHFFFAOYSA-N
XLogP1.60
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 163840864
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
CID 175135124
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl 3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 163346934
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]pyrrolidine-1-carboxylate
CID 167022048
tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate
CID 139580386
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate (CID 91287661) is tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate is C/N=N/N=C(N)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is DJLJVQKGDMCAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)16-6-5-8(7-16)9(12)14-15-13-4/h8H,5-7H2,1-4H3,(H2,12,13,14).
What are the key properties of tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91287661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).