tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate

C15H29N3O2 — CID 107249368

IUPACtert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NC2CC(N)C2)C1
InChIInChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-7-5-4-6-12(10-18)17-13-8-11(16)9-13/h11-13,17H,4-10,16H2,1-3H3
InChIKeyOQQAPGNXTYJCAV-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.86
Rot. Bonds2

About tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate

tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate (PubChem CID 107249368) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
PubChem CID107249368
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Nametert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NC2CC(N)C2)C1
InChIInChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-7-5-4-6-12(10-18)17-13-8-11(16)9-13/h11-13,17H,4-10,16H2,1-3H3
InChIKeyOQQAPGNXTYJCAV-UHFFFAOYSA-N
XLogP1.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
CID 103923028
tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
CID 107249352
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 107241554
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 3-[(3-ethoxycyclobutyl)amino]piperidine-1-carboxylate
CID 103917519
tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate
CID 107249466
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate (CID 107249368) is tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(NC2CC(N)C2)C1.
What is the InChIKey of tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate?
The InChIKey is OQQAPGNXTYJCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-7-5-4-6-12(10-18)17-13-8-11(16)9-13/h11-13,17H,4-10,16H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate?
tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate has a molecular weight of 283.42 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 107249368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).