tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate

C24H31NO3 — CID 129119633

IUPACtert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C24H31NO3/c1-18-5-7-20(8-6-18)21-9-11-22(12-10-21)27-17-19-13-15-25(16-14-19)23(26)28-24(2,3)4/h5-12,19H,13-17H2,1-4H3
InChIKeyVCPIYYZRAILXOX-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 129119633) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID129119633
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C24H31NO3/c1-18-5-7-20(8-6-18)21-9-11-22(12-10-21)27-17-19-13-15-25(16-14-19)23(26)28-24(2,3)4/h5-12,19H,13-17H2,1-4H3
InChIKeyVCPIYYZRAILXOX-UHFFFAOYSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate (CID 129119633) is tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate is Cc1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is VCPIYYZRAILXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-18-5-7-20(8-6-18)21-9-11-22(12-10-21)27-17-19-13-15-25(16-14-19)23(26)28-24(2,3)4/h5-12,19H,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129119633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).