tert-butyl 2-(aminomethyl)azepane-1-carboxylate

C12H24N2O2 — CID 44607628

IUPACtert-butyl 2-(aminomethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CN
InChIInChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-4-5-7-10(14)9-13/h10H,4-9,13H2,1-3H3
InChIKeyJSPIOSPOMRTJBE-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl 2-(aminomethyl)azepane-1-carboxylate

tert-butyl 2-(aminomethyl)azepane-1-carboxylate (PubChem CID 44607628) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)azepane-1-carboxylate
PubChem CID44607628
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nametert-butyl 2-(aminomethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CN
InChIInChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-4-5-7-10(14)9-13/h10H,4-9,13H2,1-3H3
InChIKeyJSPIOSPOMRTJBE-UHFFFAOYSA-N
XLogP2.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl (2R)-2-(2-hydrazinyl-2-oxoethyl)piperidine-1-carboxylate
CID 126582665
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-(aminomethyl)azepane-1-carboxylate (CID 44607628) is tert-butyl 2-(aminomethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(aminomethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1CN.
What is the InChIKey of tert-butyl 2-(aminomethyl)azepane-1-carboxylate?
The InChIKey is JSPIOSPOMRTJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-4-5-7-10(14)9-13/h10H,4-9,13H2,1-3H3.
What are the key properties of tert-butyl 2-(aminomethyl)azepane-1-carboxylate?
tert-butyl 2-(aminomethyl)azepane-1-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)azepane-1-carboxylate is sourced from PubChem (CID 44607628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).