tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate

C13H24N2O3 — CID 83488550

IUPACtert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(C(=O)CN)C1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)15-7-5-4-6-10(9-15)11(16)8-14/h10H,4-9,14H2,1-3H3
InChIKeyZYZXZKXUTDQTIN-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.55
Rot. Bonds2

About tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate

tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate (PubChem CID 83488550) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
PubChem CID83488550
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(C(=O)CN)C1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)15-7-5-4-6-10(9-15)11(16)8-14/h10H,4-9,14H2,1-3H3
InChIKeyZYZXZKXUTDQTIN-UHFFFAOYSA-N
XLogP1.55
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate
CID 53485471
tert-butyl (3R)-3-ethynylazepane-1-carboxylate
CID 124677357
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl 3-iodoazocane-1-carboxylate
CID 170622521
methylidene-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-3-oxopropanoyl]oxidanium
CID 58853396
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264
3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate
CID 166688542
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate (CID 83488550) is tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(C(=O)CN)C1.
What is the InChIKey of tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate?
The InChIKey is ZYZXZKXUTDQTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)15-7-5-4-6-10(9-15)11(16)8-14/h10H,4-9,14H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate?
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate is sourced from PubChem (CID 83488550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).