(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol

C24H33NO2 — CID 76329324

IUPAC(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
SMILESC1C[C@@H](N([C@@H](C1)CCC2=CC=CC=C2)C[C@@H](CO)O)CCC3=CC=CC=C3
InChIInChI=1S/C24H33NO2/c26-19-24(27)18-25-22(16-14-20-8-3-1-4-9-20)12-7-13-23(25)17-15-21-10-5-2-6-11-21/h1-6,8-11,22-24,26-27H,7,12-19H2/t22-,23+,24-/m0/s1
InChIKeyAUDMZPOFDFFVCB-VXNXHJTFSA-N
MW367.50 g/mol
LogP4.60
Rot. Bonds9

About (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol

(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol (PubChem CID 76329324) has the molecular formula C24H33NO2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
PubChem CID76329324
Molecular FormulaC24H33NO2
Molecular Weight367.50 g/mol
Exact Mass367.25
IUPAC Name(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
SMILESC1C[C@@H](N([C@@H](C1)CCC2=CC=CC=C2)C[C@@H](CO)O)CCC3=CC=CC=C3
InChIInChI=1S/C24H33NO2/c26-19-24(27)18-25-22(16-14-20-8-3-1-4-9-20)12-7-13-23(25)17-15-21-10-5-2-6-11-21/h1-6,8-11,22-24,26-27H,7,12-19H2/t22-,23+,24-/m0/s1
InChIKeyAUDMZPOFDFFVCB-VXNXHJTFSA-N
XLogP4.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity360

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol (CID 76329324) is (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol is C1C[C@@H](N([C@@H](C1)CCC2=CC=CC=C2)C[C@@H](CO)O)CCC3=CC=CC=C3.
What is the InChIKey of (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol?
The InChIKey is AUDMZPOFDFFVCB-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H33NO2/c26-19-24(27)18-25-22(16-14-20-8-3-1-4-9-20)12-7-13-23(25)17-15-21-10-5-2-6-11-21/h1-6,8-11,22-24,26-27H,7,12-19H2/t22-,23+,24-/m0/s1.
What are the key properties of (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol?
(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol has a molecular weight of 367.50 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 76329324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).