tert-butyl 2-imino-3-methylideneazepane-1-carboxylate

C12H20N2O2 — CID 142348179

IUPACtert-butyl 2-imino-3-methylideneazepane-1-carboxylate
SMILES[H]/N=C1\C(=C)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-9-7-5-6-8-14(10(9)13)11(15)16-12(2,3)4/h13H,1,5-8H2,2-4H3/b13-10+
InChIKeyGHTDAEISCOIXNM-JLHYYAGUSA-N
MW224.30 g/mol
LogP2.94
Rot. Bonds

About tert-butyl 2-imino-3-methylideneazepane-1-carboxylate

tert-butyl 2-imino-3-methylideneazepane-1-carboxylate (PubChem CID 142348179) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2-imino-3-methylideneazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-imino-3-methylideneazepane-1-carboxylate
PubChem CID142348179
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl 2-imino-3-methylideneazepane-1-carboxylate
SMILES[H]/N=C1\C(=C)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-9-7-5-6-8-14(10(9)13)11(15)16-12(2,3)4/h13H,1,5-8H2,2-4H3/b13-10+
InChIKeyGHTDAEISCOIXNM-JLHYYAGUSA-N
XLogP2.94
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.94
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 4-iminoazepane-1-carboxylate
CID 58958450
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CID 20622497
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
CID 157302779
tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11198879
tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate
CID 160704313
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3,3-dimethyl-2-methylidenepyrrolidine-1-carboxylate
CID 123959315
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-4-carboxylate
CID 142484543
azane;tert-butyl piperidine-1-carboxylate
CID 134583959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-imino-3-methylideneazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-imino-3-methylideneazepane-1-carboxylate (CID 142348179) is tert-butyl 2-imino-3-methylideneazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-imino-3-methylideneazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-imino-3-methylideneazepane-1-carboxylate is [H]/N=C1\C(=C)CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-imino-3-methylideneazepane-1-carboxylate?
The InChIKey is GHTDAEISCOIXNM-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9-7-5-6-8-14(10(9)13)11(15)16-12(2,3)4/h13H,1,5-8H2,2-4H3/b13-10+.
What are the key properties of tert-butyl 2-imino-3-methylideneazepane-1-carboxylate?
tert-butyl 2-imino-3-methylideneazepane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-imino-3-methylideneazepane-1-carboxylate is sourced from PubChem (CID 142348179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).