tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde

C13H26N2O3 — CID 174538047

IUPACtert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde
SMILESCC(C)(C)OC=O.CN(C)N1CCC(C=O)CC1
InChIInChI=1S/C8H16N2O.C5H10O2/c1-9(2)10-5-3-8(7-11)4-6-10;1-5(2,3)7-4-6/h7-8H,3-6H2,1-2H3;4H,1-3H3
InChIKeyNVGQUBHPEAZLAU-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.33
Rot. Bonds3

About tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde

tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde (PubChem CID 174538047) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde.

Molecular Properties

Compound Nametert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde
PubChem CID174538047
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde
SMILESCC(C)(C)OC=O.CN(C)N1CCC(C=O)CC1
InChIInChI=1S/C8H16N2O.C5H10O2/c1-9(2)10-5-3-8(7-11)4-6-10;1-5(2,3)7-4-6/h7-8H,3-6H2,1-2H3;4H,1-3H3
InChIKeyNVGQUBHPEAZLAU-UHFFFAOYSA-N
XLogP1.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde?
The IUPAC name of tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde (CID 174538047) is tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde.
What is the SMILES notation for tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde?
The canonical SMILES for tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde is CC(C)(C)OC=O.CN(C)N1CCC(C=O)CC1.
What is the InChIKey of tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde?
The InChIKey is NVGQUBHPEAZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.C5H10O2/c1-9(2)10-5-3-8(7-11)4-6-10;1-5(2,3)7-4-6/h7-8H,3-6H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde?
tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde has a molecular weight of 258.36 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-(dimethylamino)piperidine-4-carbaldehyde is sourced from PubChem (CID 174538047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).