5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride

C15H23ClNO3- — CID 53314161

IUPAC5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride
SMILESCC(C)(C)c1cc(C(=O)O)c(CN2CCCCC2)o1.[Cl-]
InChIInChI=1S/C15H23NO3.ClH/c1-15(2,3)13-9-11(14(17)18)12(19-13)10-16-7-5-4-6-8-16;/h9H,4-8,10H2,1-3H3,(H,17,18);1H/p-1
InChIKeyHJRRHYKSRYIONO-UHFFFAOYSA-M
MW300.81 g/mol
LogP0.27
Rot. Bonds3

About 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride

5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride (PubChem CID 53314161) has the molecular formula C15H23ClNO3- and a molecular weight of 300.81 g/mol. Its IUPAC name is 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride.

Molecular Properties

Compound Name5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride
PubChem CID53314161
Molecular FormulaC15H23ClNO3-
Molecular Weight300.81 g/mol
Exact Mass300.14
IUPAC Name5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride
SMILESCC(C)(C)c1cc(C(=O)O)c(CN2CCCCC2)o1.[Cl-]
InChIInChI=1S/C15H23NO3.ClH/c1-15(2,3)13-9-11(14(17)18)12(19-13)10-16-7-5-4-6-8-16;/h9H,4-8,10H2,1-3H3,(H,17,18);1H/p-1
InChIKeyHJRRHYKSRYIONO-UHFFFAOYSA-M
XLogP0.27
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride?
The IUPAC name of 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride (CID 53314161) is 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride.
What is the SMILES notation for 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride?
The canonical SMILES for 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride is CC(C)(C)c1cc(C(=O)O)c(CN2CCCCC2)o1.[Cl-].
What is the InChIKey of 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride?
The InChIKey is HJRRHYKSRYIONO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO3.ClH/c1-15(2,3)13-9-11(14(17)18)12(19-13)10-16-7-5-4-6-8-16;/h9H,4-8,10H2,1-3H3,(H,17,18);1H/p-1.
What are the key properties of 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride?
5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride has a molecular weight of 300.81 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride is sourced from PubChem (CID 53314161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).