tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide

C17H33IN4O2 — CID 110032291

IUPACtert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCC(C/N=C(\N)N2CCCCCC2)C1.I
InChIInChI=1S/C17H32N4O2.HI/c1-17(2,3)23-16(22)21-11-8-14(13-21)12-19-15(18)20-9-6-4-5-7-10-20;/h14H,4-13H2,1-3H3,(H2,18,19);1H
InChIKeyJKAQYQOVSOCWFZ-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide (PubChem CID 110032291) has the molecular formula C17H33IN4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
PubChem CID110032291
Molecular FormulaC17H33IN4O2
Molecular Weight452.38 g/mol
Exact Mass452.16
IUPAC Nametert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCC(C/N=C(\N)N2CCCCCC2)C1.I
InChIInChI=1S/C17H32N4O2.HI/c1-17(2,3)23-16(22)21-11-8-14(13-21)12-19-15(18)20-9-6-4-5-7-10-20;/h14H,4-13H2,1-3H3,(H2,18,19);1H
InChIKeyJKAQYQOVSOCWFZ-UHFFFAOYSA-N
XLogP3.05
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358
tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111063054
tert-butyl 3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032281
tert-butyl 3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032289
tert-butyl 3-[[[amino-(cycloheptylamino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032342
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083010
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate
CID 83670015
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136
tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110993252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide (CID 110032291) is tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCC(C/N=C(\N)N2CCCCCC2)C1.I.
What is the InChIKey of tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide?
The InChIKey is JKAQYQOVSOCWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.HI/c1-17(2,3)23-16(22)21-11-8-14(13-21)12-19-15(18)20-9-6-4-5-7-10-20;/h14H,4-13H2,1-3H3,(H2,18,19);1H.
What are the key properties of tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110032291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).