tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate

C10H21AlN2O2 — CID 154554278

IUPACtert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN([AlH2])CC1
InChIInChI=1S/C10H19N2O2.Al.2H/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;;;/h4-8H2,1-3H3;;;/q-1;+1;;
InChIKeyHQGZXOVGZFNIIK-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.48
Rot. Bonds

About tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate

tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate (PubChem CID 154554278) has the molecular formula C10H21AlN2O2 and a molecular weight of 228.27 g/mol. Its IUPAC name is tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
PubChem CID154554278
Molecular FormulaC10H21AlN2O2
Molecular Weight228.27 g/mol
Exact Mass228.14
IUPAC Nametert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN([AlH2])CC1
InChIInChI=1S/C10H19N2O2.Al.2H/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;;;/h4-8H2,1-3H3;;;/q-1;+1;;
InChIKeyHQGZXOVGZFNIIK-UHFFFAOYSA-N
XLogP0.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 1,4-diazocane-1-carboxylate
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tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl azetidine-1-carboxylate;tetrabutylazanium
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tert-butyl 4-(1-methylcyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
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tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate (CID 154554278) is tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN([AlH2])CC1.
What is the InChIKey of tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate?
The InChIKey is HQGZXOVGZFNIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O2.Al.2H/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;;;/h4-8H2,1-3H3;;;/q-1;+1;;.
What are the key properties of tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 154554278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).