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

C16H23NO3 — CID 15749467

IUPAC4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol
SMILESCC[C@]1(c2ccc(O)cc2)OC[C@H]([C@@H]2CCCCN2)O1
InChIInChI=1S/C16H23NO3/c1-2-16(12-6-8-13(18)9-7-12)19-11-15(20-16)14-5-3-4-10-17-14/h6-9,14-15,17-18H,2-5,10-11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyVTHRMJDAAJJKMS-XHSDSOJGSA-N
MW277.36 g/mol
LogP2.51
Rot. Bonds3

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

4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol (PubChem CID 15749467) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol.

Molecular Properties

Compound Name4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol
PubChem CID15749467
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol
SMILESCC[C@]1(c2ccc(O)cc2)OC[C@H]([C@@H]2CCCCN2)O1
InChIInChI=1S/C16H23NO3/c1-2-16(12-6-8-13(18)9-7-12)19-11-15(20-16)14-5-3-4-10-17-14/h6-9,14-15,17-18H,2-5,10-11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyVTHRMJDAAJJKMS-XHSDSOJGSA-N
XLogP2.51
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol?
The IUPAC name of 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol (CID 15749467) is 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol.
What is the SMILES notation for 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol?
The canonical SMILES for 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol is CC[C@]1(c2ccc(O)cc2)OC[C@H]([C@@H]2CCCCN2)O1.
What is the InChIKey of 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol?
The InChIKey is VTHRMJDAAJJKMS-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-16(12-6-8-13(18)9-7-12)19-11-15(20-16)14-5-3-4-10-17-14/h6-9,14-15,17-18H,2-5,10-11H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol?
4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol has a molecular weight of 277.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-ethyl-4-[(2S)-piperidin-2-yl]-1,3-dioxolan-2-yl]phenol is sourced from PubChem (CID 15749467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).