tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde

C15H29N3O3 — CID 144843381

IUPACtert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=CN1CCCCC1
InChIInChI=1S/C9H18N2O2.C6H11NO/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-7-4-2-1-3-5-7/h10H,4-7H2,1-3H3;6H,1-5H2
InChIKeyXCKCWOJEZNHQJC-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde

tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde (PubChem CID 144843381) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde
PubChem CID144843381
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Nametert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=CN1CCCCC1
InChIInChI=1S/C9H18N2O2.C6H11NO/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-7-4-2-1-3-5-7/h10H,4-7H2,1-3H3;6H,1-5H2
InChIKeyXCKCWOJEZNHQJC-UHFFFAOYSA-N
XLogP1.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde?
The IUPAC name of tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde (CID 144843381) is tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde is CC(C)(C)OC(=O)N1CCNCC1.O=CN1CCCCC1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde?
The InChIKey is XCKCWOJEZNHQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C6H11NO/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-7-4-2-1-3-5-7/h10H,4-7H2,1-3H3;6H,1-5H2.
What are the key properties of tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde?
tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde has a molecular weight of 299.41 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde is sourced from PubChem (CID 144843381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).