tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate

C17H33N3O2 — CID 170900953

IUPACtert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC(C2CCC(N)CC2)C1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-10-9-19(4)11-14(12-20)13-5-7-15(18)8-6-13/h13-15H,5-12,18H2,1-4H3
InChIKeyXYKTWHNOXPWPOA-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.30
Rot. Bonds1

About tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate

tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate (PubChem CID 170900953) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate
PubChem CID170900953
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC(C2CCC(N)CC2)C1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-10-9-19(4)11-14(12-20)13-5-7-15(18)8-6-13/h13-15H,5-12,18H2,1-4H3
InChIKeyXYKTWHNOXPWPOA-UHFFFAOYSA-N
XLogP2.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate (CID 170900953) is tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)CC(C2CCC(N)CC2)C1.
What is the InChIKey of tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is XYKTWHNOXPWPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-10-9-19(4)11-14(12-20)13-5-7-15(18)8-6-13/h13-15H,5-12,18H2,1-4H3.
What are the key properties of tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate?
tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-aminocyclohexyl)-4-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 170900953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).