(1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate

C10H21N3O2 — CID 154966126

IUPAC(1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate
SMILESCC(C)(CN)OC(=O)N1CCCNCC1
InChIInChI=1S/C10H21N3O2/c1-10(2,8-11)15-9(14)13-6-3-4-12-5-7-13/h12H,3-8,11H2,1-2H3
InChIKeyZCXPZOHSHFLBEU-UHFFFAOYSA-N
MW215.30 g/mol
LogP0.16
Rot. Bonds2

About (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate

(1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate (PubChem CID 154966126) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate
PubChem CID154966126
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Name(1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate
SMILESCC(C)(CN)OC(=O)N1CCCNCC1
InChIInChI=1S/C10H21N3O2/c1-10(2,8-11)15-9(14)13-6-3-4-12-5-7-13/h12H,3-8,11H2,1-2H3
InChIKeyZCXPZOHSHFLBEU-UHFFFAOYSA-N
XLogP0.16
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-1-piperidin-4-ylpropan-2-yl) azetidine-1-carboxylate
CID 175439126
(4-hydroxy-2-methylbutan-2-yl) piperazine-1-carboxylate
CID 70917063
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
(2-methyl-4-piperidin-4-ylbutan-2-yl) piperazine-1-carboxylate
CID 162689657
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
(1-amino-2-methylpropan-2-yl) (3R,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 154966065
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
(1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 154966130
(3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate
CID 175464208

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate?
The IUPAC name of (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate (CID 154966126) is (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate?
The canonical SMILES for (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate is CC(C)(CN)OC(=O)N1CCCNCC1.
What is the InChIKey of (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate?
The InChIKey is ZCXPZOHSHFLBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-10(2,8-11)15-9(14)13-6-3-4-12-5-7-13/h12H,3-8,11H2,1-2H3.
What are the key properties of (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate?
(1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate has a molecular weight of 215.30 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 154966126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).