(2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol

C23H35NO2 — CID 86740205

IUPAC(2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol
SMILESC#CCN1CC[C@H](O)C[C@@H]1c1ccc(C(C)(C)CCCCCC)cc1O
InChIInChI=1S/C23H35NO2/c1-5-7-8-9-13-23(3,4)18-10-11-20(22(26)16-18)21-17-19(25)12-15-24(21)14-6-2/h2,10-11,16,19,21,25-26H,5,7-9,12-15,17H2,1,3-4H3/t19-,21+/m0/s1
InChIKeyRTPWRKKRTVRVNP-PZJWPPBQSA-N
MW357.54 g/mol
LogP4.77
Rot. Bonds8

About (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol

(2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol (PubChem CID 86740205) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol
PubChem CID86740205
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol
SMILESC#CCN1CC[C@H](O)C[C@@H]1c1ccc(C(C)(C)CCCCCC)cc1O
InChIInChI=1S/C23H35NO2/c1-5-7-8-9-13-23(3,4)18-10-11-20(22(26)16-18)21-17-19(25)12-15-24(21)14-6-2/h2,10-11,16,19,21,25-26H,5,7-9,12-15,17H2,1,3-4H3/t19-,21+/m0/s1
InChIKeyRTPWRKKRTVRVNP-PZJWPPBQSA-N
XLogP4.77
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol?
The IUPAC name of (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol (CID 86740205) is (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol.
What is the SMILES notation for (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol?
The canonical SMILES for (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol is C#CCN1CC[C@H](O)C[C@@H]1c1ccc(C(C)(C)CCCCCC)cc1O.
What is the InChIKey of (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol?
The InChIKey is RTPWRKKRTVRVNP-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H35NO2/c1-5-7-8-9-13-23(3,4)18-10-11-20(22(26)16-18)21-17-19(25)12-15-24(21)14-6-2/h2,10-11,16,19,21,25-26H,5,7-9,12-15,17H2,1,3-4H3/t19-,21+/m0/s1.
What are the key properties of (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol?
(2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol has a molecular weight of 357.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol is sourced from PubChem (CID 86740205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).