(3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine

C13H26ClN — CID 10955417

IUPAC(3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine
SMILESCCCCN1C[C@H](Cl)C[C@H](C(C)(C)C)C1
InChIInChI=1S/C13H26ClN/c1-5-6-7-15-9-11(13(2,3)4)8-12(14)10-15/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyGGLDIYQWSJHVQC-NWDGAFQWSA-N
MW231.81 g/mol
LogP3.76
Rot. Bonds3

About (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine

(3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine (PubChem CID 10955417) has the molecular formula C13H26ClN and a molecular weight of 231.81 g/mol. Its IUPAC name is (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine.

Molecular Properties

Compound Name(3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine
PubChem CID10955417
Molecular FormulaC13H26ClN
Molecular Weight231.81 g/mol
Exact Mass231.18
IUPAC Name(3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine
SMILESCCCCN1C[C@H](Cl)C[C@H](C(C)(C)C)C1
InChIInChI=1S/C13H26ClN/c1-5-6-7-15-9-11(13(2,3)4)8-12(14)10-15/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyGGLDIYQWSJHVQC-NWDGAFQWSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.81
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine?
The IUPAC name of (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine (CID 10955417) is (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine.
What is the SMILES notation for (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine?
The canonical SMILES for (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine is CCCCN1C[C@H](Cl)C[C@H](C(C)(C)C)C1.
What is the InChIKey of (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine?
The InChIKey is GGLDIYQWSJHVQC-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H26ClN/c1-5-6-7-15-9-11(13(2,3)4)8-12(14)10-15/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine?
(3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine has a molecular weight of 231.81 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-butyl-3-tert-butyl-5-chloropiperidine is sourced from PubChem (CID 10955417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).