tert-butyl 4-iminoazepane-1-carboxylate

C11H20N2O2 — CID 58958450

IUPACtert-butyl 4-iminoazepane-1-carboxylate
SMILES[H]/N=C1\CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h12H,4-8H2,1-3H3/b12-9+
InChIKeyUTMLSEWFKKSRNH-FMIVXFBMSA-N
MW212.29 g/mol
LogP2.43
Rot. Bonds

About tert-butyl 4-iminoazepane-1-carboxylate

tert-butyl 4-iminoazepane-1-carboxylate (PubChem CID 58958450) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 4-iminoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iminoazepane-1-carboxylate
PubChem CID58958450
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl 4-iminoazepane-1-carboxylate
SMILES[H]/N=C1\CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h12H,4-8H2,1-3H3/b12-9+
InChIKeyUTMLSEWFKKSRNH-FMIVXFBMSA-N
XLogP2.43
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
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CID 11771344
azane;tert-butyl piperidine-1-carboxylate
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tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
CID 88986772
CID 88986772
tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate
CID 87589381
tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
CID 70838203
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 4-imino-3-(methoxyamino)piperidine-1-carboxylate
CID 90790158
tert-butyl 4-(methylhydrazinylidene)piperidine-1-carboxylate
CID 59463664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iminoazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-iminoazepane-1-carboxylate (CID 58958450) is tert-butyl 4-iminoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-iminoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-iminoazepane-1-carboxylate is [H]/N=C1\CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-iminoazepane-1-carboxylate?
The InChIKey is UTMLSEWFKKSRNH-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h12H,4-8H2,1-3H3/b12-9+.
What are the key properties of tert-butyl 4-iminoazepane-1-carboxylate?
tert-butyl 4-iminoazepane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iminoazepane-1-carboxylate is sourced from PubChem (CID 58958450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).