(3S,4R)-1-butyl-3-chloro-4-methylpiperidine

C10H20ClN — CID 10867130

IUPAC(3S,4R)-1-butyl-3-chloro-4-methylpiperidine
SMILESCCCCN1CC[C@@H](C)[C@H](Cl)C1
InChIInChI=1S/C10H20ClN/c1-3-4-6-12-7-5-9(2)10(11)8-12/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyLYJKWFZAXCOGKH-NXEZZACHSA-N
MW189.73 g/mol
LogP2.74
Rot. Bonds3

About (3S,4R)-1-butyl-3-chloro-4-methylpiperidine

(3S,4R)-1-butyl-3-chloro-4-methylpiperidine (PubChem CID 10867130) has the molecular formula C10H20ClN and a molecular weight of 189.73 g/mol. Its IUPAC name is (3S,4R)-1-butyl-3-chloro-4-methylpiperidine.

Molecular Properties

Compound Name(3S,4R)-1-butyl-3-chloro-4-methylpiperidine
PubChem CID10867130
Molecular FormulaC10H20ClN
Molecular Weight189.73 g/mol
Exact Mass189.13
IUPAC Name(3S,4R)-1-butyl-3-chloro-4-methylpiperidine
SMILESCCCCN1CC[C@@H](C)[C@H](Cl)C1
InChIInChI=1S/C10H20ClN/c1-3-4-6-12-7-5-9(2)10(11)8-12/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyLYJKWFZAXCOGKH-NXEZZACHSA-N
XLogP2.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.73
LogP ≤ 52.74
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 (3S,4R)-1-butyl-3-chloro-4-methylpiperidine?
The IUPAC name of (3S,4R)-1-butyl-3-chloro-4-methylpiperidine (CID 10867130) is (3S,4R)-1-butyl-3-chloro-4-methylpiperidine.
What is the SMILES notation for (3S,4R)-1-butyl-3-chloro-4-methylpiperidine?
The canonical SMILES for (3S,4R)-1-butyl-3-chloro-4-methylpiperidine is CCCCN1CC[C@@H](C)[C@H](Cl)C1.
What is the InChIKey of (3S,4R)-1-butyl-3-chloro-4-methylpiperidine?
The InChIKey is LYJKWFZAXCOGKH-NXEZZACHSA-N. The full InChI is InChI=1S/C10H20ClN/c1-3-4-6-12-7-5-9(2)10(11)8-12/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-1-butyl-3-chloro-4-methylpiperidine?
(3S,4R)-1-butyl-3-chloro-4-methylpiperidine has a molecular weight of 189.73 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-butyl-3-chloro-4-methylpiperidine is sourced from PubChem (CID 10867130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).