3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol

C18H27NO3 — CID 23562772

IUPAC3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol
SMILESC[C@H]1CCN(CCC2OCCO2)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C18H27NO3/c1-13-6-8-19(9-7-17-21-10-11-22-17)18(14(13)2)15-4-3-5-16(20)12-15/h3-5,12-14,17-18,20H,6-11H2,1-2H3/t13-,14+,18?/m0/s1
InChIKeyFFLUPJHDQFGJHL-BWLUYJDISA-N
MW305.42 g/mol
LogP3.17
Rot. Bonds4

About 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol

3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol (PubChem CID 23562772) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol
PubChem CID23562772
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol
SMILESC[C@H]1CCN(CCC2OCCO2)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C18H27NO3/c1-13-6-8-19(9-7-17-21-10-11-22-17)18(14(13)2)15-4-3-5-16(20)12-15/h3-5,12-14,17-18,20H,6-11H2,1-2H3/t13-,14+,18?/m0/s1
InChIKeyFFLUPJHDQFGJHL-BWLUYJDISA-N
XLogP3.17
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol?
The IUPAC name of 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol (CID 23562772) is 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol.
What is the SMILES notation for 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol?
The canonical SMILES for 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol is C[C@H]1CCN(CCC2OCCO2)C(c2cccc(O)c2)[C@@H]1C.
What is the InChIKey of 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol?
The InChIKey is FFLUPJHDQFGJHL-BWLUYJDISA-N. The full InChI is InChI=1S/C18H27NO3/c1-13-6-8-19(9-7-17-21-10-11-22-17)18(14(13)2)15-4-3-5-16(20)12-15/h3-5,12-14,17-18,20H,6-11H2,1-2H3/t13-,14+,18?/m0/s1.
What are the key properties of 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol?
3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol has a molecular weight of 305.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol is sourced from PubChem (CID 23562772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).