(3R,4S)-3-but-3-enoxy-4-methoxypiperidine

C10H19NO2 — CID 170563826

IUPAC(3R,4S)-3-but-3-enoxy-4-methoxypiperidine
SMILESC=CCCO[C@@H]1CNCC[C@@H]1OC
InChIInChI=1S/C10H19NO2/c1-3-4-7-13-10-8-11-6-5-9(10)12-2/h3,9-11H,1,4-8H2,2H3/t9-,10+/m0/s1
InChIKeyHJUGBJSIESDILV-VHSXEESVSA-N
MW185.27 g/mol
LogP0.96
Rot. Bonds5

About (3R,4S)-3-but-3-enoxy-4-methoxypiperidine

(3R,4S)-3-but-3-enoxy-4-methoxypiperidine (PubChem CID 170563826) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (3R,4S)-3-but-3-enoxy-4-methoxypiperidine.

Molecular Properties

Compound Name(3R,4S)-3-but-3-enoxy-4-methoxypiperidine
PubChem CID170563826
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(3R,4S)-3-but-3-enoxy-4-methoxypiperidine
SMILESC=CCCO[C@@H]1CNCC[C@@H]1OC
InChIInChI=1S/C10H19NO2/c1-3-4-7-13-10-8-11-6-5-9(10)12-2/h3,9-11H,1,4-8H2,2H3/t9-,10+/m0/s1
InChIKeyHJUGBJSIESDILV-VHSXEESVSA-N
XLogP0.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-but-3-enoxy-4-methoxypiperidine?
The IUPAC name of (3R,4S)-3-but-3-enoxy-4-methoxypiperidine (CID 170563826) is (3R,4S)-3-but-3-enoxy-4-methoxypiperidine.
What is the SMILES notation for (3R,4S)-3-but-3-enoxy-4-methoxypiperidine?
The canonical SMILES for (3R,4S)-3-but-3-enoxy-4-methoxypiperidine is C=CCCO[C@@H]1CNCC[C@@H]1OC.
What is the InChIKey of (3R,4S)-3-but-3-enoxy-4-methoxypiperidine?
The InChIKey is HJUGBJSIESDILV-VHSXEESVSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-7-13-10-8-11-6-5-9(10)12-2/h3,9-11H,1,4-8H2,2H3/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-3-but-3-enoxy-4-methoxypiperidine?
(3R,4S)-3-but-3-enoxy-4-methoxypiperidine has a molecular weight of 185.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-but-3-enoxy-4-methoxypiperidine is sourced from PubChem (CID 170563826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).