tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate

C18H25NO4 — CID 167311933

IUPACtert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C=O)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-9-7-14(8-10-19)15-11-13(12-20)5-6-16(15)22-4/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyNULIMAFHDRFIJT-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate

tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 167311933) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
PubChem CID167311933
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C=O)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-9-7-14(8-10-19)15-11-13(12-20)5-6-16(15)22-4/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyNULIMAFHDRFIJT-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate 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 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate (CID 167311933) is tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate is COc1ccc(C=O)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is NULIMAFHDRFIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-9-7-14(8-10-19)15-11-13(12-20)5-6-16(15)22-4/h5-6,11-12,14H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 167311933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).