(2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine

C12H24ClN — CID 11344985

IUPAC(2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine
SMILESCCCCN1CC(C)(C)C[C@@H](Cl)[C@@H]1C
InChIInChI=1S/C12H24ClN/c1-5-6-7-14-9-12(3,4)8-11(13)10(14)2/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyRMPBPSMDQPMIGV-WDEREUQCSA-N
MW217.78 g/mol
LogP3.51
Rot. Bonds3

About (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine

(2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine (PubChem CID 11344985) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine.

Molecular Properties

Compound Name(2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine
PubChem CID11344985
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name(2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine
SMILESCCCCN1CC(C)(C)C[C@@H](Cl)[C@@H]1C
InChIInChI=1S/C12H24ClN/c1-5-6-7-14-9-12(3,4)8-11(13)10(14)2/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyRMPBPSMDQPMIGV-WDEREUQCSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.51
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 (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine?
The IUPAC name of (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine (CID 11344985) is (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine.
What is the SMILES notation for (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine?
The canonical SMILES for (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine is CCCCN1CC(C)(C)C[C@@H](Cl)[C@@H]1C.
What is the InChIKey of (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine?
The InChIKey is RMPBPSMDQPMIGV-WDEREUQCSA-N. The full InChI is InChI=1S/C12H24ClN/c1-5-6-7-14-9-12(3,4)8-11(13)10(14)2/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine?
(2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine has a molecular weight of 217.78 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-butyl-3-chloro-2,5,5-trimethylpiperidine is sourced from PubChem (CID 11344985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).