tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate

C17H33N3O2 — CID 125453929

IUPACtert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCCC1(N2CCCN(C(=O)OC(C)(C)C)CC2)CCNCC1
InChIInChI=1S/C17H33N3O2/c1-5-17(7-9-18-10-8-17)20-12-6-11-19(13-14-20)15(21)22-16(2,3)4/h18H,5-14H2,1-4H3
InChIKeyRCXLFKJDHUGKCF-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate (PubChem CID 125453929) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate
PubChem CID125453929
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCCC1(N2CCCN(C(=O)OC(C)(C)C)CC2)CCNCC1
InChIInChI=1S/C17H33N3O2/c1-5-17(7-9-18-10-8-17)20-12-6-11-19(13-14-20)15(21)22-16(2,3)4/h18H,5-14H2,1-4H3
InChIKeyRCXLFKJDHUGKCF-UHFFFAOYSA-N
XLogP2.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-ethyl-3-piperidin-1-ylpiperidine-1-carboxylate
CID 165471272
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 4-[1-(2-methylpropyl)cyclopentyl]piperazine-1-carboxylate
CID 71134902
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
CID 154554278
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate (CID 125453929) is tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate is CCC1(N2CCCN(C(=O)OC(C)(C)C)CC2)CCNCC1.
What is the InChIKey of tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is RCXLFKJDHUGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-5-17(7-9-18-10-8-17)20-12-6-11-19(13-14-20)15(21)22-16(2,3)4/h18H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethylpiperidin-4-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 125453929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).