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

C17H34N2O3 — CID 107249434

IUPACtert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate
SMILESCOC(C)(C)CCNC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H34N2O3/c1-16(2,3)22-15(20)19-12-8-7-9-14(13-19)18-11-10-17(4,5)21-6/h14,18H,7-13H2,1-6H3
InChIKeyBYLYHEBFJSCGKM-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.18
Rot. Bonds5

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

tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate (PubChem CID 107249434) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate
PubChem CID107249434
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Nametert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate
SMILESCOC(C)(C)CCNC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H34N2O3/c1-16(2,3)22-15(20)19-12-8-7-9-14(13-19)18-11-10-17(4,5)21-6/h14,18H,7-13H2,1-6H3
InChIKeyBYLYHEBFJSCGKM-UHFFFAOYSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-(4-methylsulfanylbutylamino)azepane-1-carboxylate
CID 107249431
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884
tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 3-(2-carbamoyloxyethylamino)piperidine-1-carboxylate
CID 83211355
tert-butyl 3-(6-hydroxyhexylamino)piperidine-1-carboxylate
CID 103949538
tert-butyl (3R)-3-(pent-3-ynylamino)piperidine-1-carboxylate
CID 172535316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate (CID 107249434) is tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate is COC(C)(C)CCNC1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate?
The InChIKey is BYLYHEBFJSCGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-16(2,3)22-15(20)19-12-8-7-9-14(13-19)18-11-10-17(4,5)21-6/h14,18H,7-13H2,1-6H3.
What are the key properties of tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate?
tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 107249434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).