4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride

C16H22ClNO2 — CID 86634203

IUPAC4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride
SMILESCC(C)(C)c1ccc(C(=O)Cl)c(OC2CCNCC2)c1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)11-4-5-13(15(17)19)14(10-11)20-12-6-8-18-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3
InChIKeyYCCHYMWAZSWESR-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.49
Rot. Bonds3

About 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride

4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride (PubChem CID 86634203) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride.

Molecular Properties

Compound Name4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride
PubChem CID86634203
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride
SMILESCC(C)(C)c1ccc(C(=O)Cl)c(OC2CCNCC2)c1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)11-4-5-13(15(17)19)14(10-11)20-12-6-8-18-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3
InChIKeyYCCHYMWAZSWESR-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride?
The IUPAC name of 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride (CID 86634203) is 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride.
What is the SMILES notation for 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride?
The canonical SMILES for 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride is CC(C)(C)c1ccc(C(=O)Cl)c(OC2CCNCC2)c1.
What is the InChIKey of 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride?
The InChIKey is YCCHYMWAZSWESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(2,3)11-4-5-13(15(17)19)14(10-11)20-12-6-8-18-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3.
What are the key properties of 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride?
4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride has a molecular weight of 295.81 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-piperidin-4-yloxybenzoyl chloride is sourced from PubChem (CID 86634203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).