tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate

C15H29N3O2 — CID 118887212

IUPACtert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate
SMILES[2H]C1([2H])CCNCCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-10-5-13(6-11-18)17-9-4-7-16-8-12-17/h13,16H,4-12H2,1-3H3/i9D2
InChIKeyAMNOQTRJYBJQJM-KNXIQCGSSA-N
MW285.43 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate

tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate (PubChem CID 118887212) has the molecular formula C15H29N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate
PubChem CID118887212
Molecular FormulaC15H29N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Nametert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate
SMILES[2H]C1([2H])CCNCCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-10-5-13(6-11-18)17-9-4-7-16-8-12-17/h13,16H,4-12H2,1-3H3/i9D2
InChIKeyAMNOQTRJYBJQJM-KNXIQCGSSA-N
XLogP1.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
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
tert-butyl 4-[(3S)-piperidin-3-yl]piperidine-1-carboxylate
CID 96536723
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate (CID 118887212) is tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate is [2H]C1([2H])CCNCCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate?
The InChIKey is AMNOQTRJYBJQJM-KNXIQCGSSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-10-5-13(6-11-18)17-9-4-7-16-8-12-17/h13,16H,4-12H2,1-3H3/i9D2.
What are the key properties of tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118887212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).