tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate

C17H32N2O2 — CID 165468989

IUPACtert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
SMILESCC1CCCN(C2CCCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H32N2O2/c1-14-7-5-11-19(13-14)15-8-6-10-18(12-9-15)16(20)21-17(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyFJDBTJOYDJZVCO-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate

tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate (PubChem CID 165468989) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
PubChem CID165468989
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nametert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
SMILESCC1CCCN(C2CCCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H32N2O2/c1-14-7-5-11-19(13-14)15-8-6-10-18(12-9-15)16(20)21-17(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyFJDBTJOYDJZVCO-UHFFFAOYSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457
tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
CID 146498263
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate
CID 118992992
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
tert-butyl 4-(1-cyclobutylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 86608801
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate (CID 165468989) is tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate is CC1CCCN(C2CCCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate?
The InChIKey is FJDBTJOYDJZVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-14-7-5-11-19(13-14)15-8-6-10-18(12-9-15)16(20)21-17(2,3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate?
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 165468989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).