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

C17H24ClNO3 — CID 175329358

IUPACtert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde
SMILESCC(C)(C)OC=O.O=CC1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H14ClNO.C5H10O2/c13-11-1-3-12(4-2-11)14-7-5-10(9-15)6-8-14;1-5(2,3)7-4-6/h1-4,9-10H,5-8H2;4H,1-3H3
InChIKeyOPYBKSBBCPMRAG-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.71
Rot. Bonds3

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

tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde (PubChem CID 175329358) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Nametert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde
PubChem CID175329358
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde
SMILESCC(C)(C)OC=O.O=CC1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H14ClNO.C5H10O2/c13-11-1-3-12(4-2-11)14-7-5-10(9-15)6-8-14;1-5(2,3)7-4-6/h1-4,9-10H,5-8H2;4H,1-3H3
InChIKeyOPYBKSBBCPMRAG-UHFFFAOYSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde?
The IUPAC name of tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde (CID 175329358) is tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde.
What is the SMILES notation for tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde?
The canonical SMILES for tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde is CC(C)(C)OC=O.O=CC1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde?
The InChIKey is OPYBKSBBCPMRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO.C5H10O2/c13-11-1-3-12(4-2-11)14-7-5-10(9-15)6-8-14;1-5(2,3)7-4-6/h1-4,9-10H,5-8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde?
tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde has a molecular weight of 325.84 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-(4-chlorophenyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 175329358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).