[(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol

C13H25NO2 — CID 97145668

IUPAC[(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CC[C@@]1(CO)CCCN(CCOCC)C1
InChIInChI=1S/C13H25NO2/c1-3-6-13(12-15)7-5-8-14(11-13)9-10-16-4-2/h3,15H,1,4-12H2,2H3/t13-/m1/s1
InChIKeyJFAXYMZHQOSSBR-CYBMUJFWSA-N
MW227.35 g/mol
LogP1.67
Rot. Bonds7

About [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol

[(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol (PubChem CID 97145668) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol
PubChem CID97145668
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name[(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CC[C@@]1(CO)CCCN(CCOCC)C1
InChIInChI=1S/C13H25NO2/c1-3-6-13(12-15)7-5-8-14(11-13)9-10-16-4-2/h3,15H,1,4-12H2,2H3/t13-/m1/s1
InChIKeyJFAXYMZHQOSSBR-CYBMUJFWSA-N
XLogP1.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.67
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 [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol (CID 97145668) is [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol is C=CC[C@@]1(CO)CCCN(CCOCC)C1.
What is the InChIKey of [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol?
The InChIKey is JFAXYMZHQOSSBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-6-13(12-15)7-5-8-14(11-13)9-10-16-4-2/h3,15H,1,4-12H2,2H3/t13-/m1/s1.
What are the key properties of [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol?
[(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol has a molecular weight of 227.35 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-ethoxyethyl)-3-prop-2-enylpiperidin-3-yl]methanol is sourced from PubChem (CID 97145668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).