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

C13H26N2O2 — CID 83488042

IUPACtert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(CCN)C1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-5-4-6-11(10-15)7-8-14/h11H,4-10,14H2,1-3H3
InChIKeyMLMRGGGDQUUGIA-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.37
Rot. Bonds2

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

tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate (PubChem CID 83488042) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
PubChem CID83488042
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nametert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(CCN)C1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-5-4-6-11(10-15)7-8-14/h11H,4-10,14H2,1-3H3
InChIKeyMLMRGGGDQUUGIA-UHFFFAOYSA-N
XLogP2.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate
CID 83913532
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl 3-(3-amino-2-oxopropyl)piperidine-1-carboxylate
CID 82380599
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate (CID 83488042) is tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(CCN)C1.
What is the InChIKey of tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate?
The InChIKey is MLMRGGGDQUUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-5-4-6-11(10-15)7-8-14/h11H,4-10,14H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate?
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate is sourced from PubChem (CID 83488042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).