tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate

C15H29N3O2 — CID 82564765

IUPACtert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C2CCCNC2)CC1
InChIInChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-9-5-8-17(10-11-18)13-6-4-7-16-12-13/h13,16H,4-12H2,1-3H3
InChIKeyKHSVGUGQCVCAAX-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate

tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate (PubChem CID 82564765) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate
PubChem CID82564765
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Nametert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C2CCCNC2)CC1
InChIInChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-9-5-8-17(10-11-18)13-6-4-7-16-12-13/h13,16H,4-12H2,1-3H3
InChIKeyKHSVGUGQCVCAAX-UHFFFAOYSA-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 ≤ 500283.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 3-oxo-4-[(3S)-piperidin-3-yl]piperazine-1-carboxylate
CID 97300286
tert-butyl 4-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241648
tert-butyl 4-[(3S)-piperidin-3-yl]piperidine-1-carboxylate
CID 96536723
tert-butyl 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 63788851
tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 97317458
tert-butyl 4-[2-(piperidin-3-ylamino)acetyl]piperazine-1-carboxylate
CID 107244203
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291
tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
CID 56773553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate (CID 82564765) is tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C2CCCNC2)CC1.
What is the InChIKey of tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate?
The InChIKey is KHSVGUGQCVCAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-9-5-8-17(10-11-18)13-6-4-7-16-12-13/h13,16H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate?
tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate has a molecular weight of 283.42 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-piperidin-3-yl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82564765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).