(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol

C15H29NO2 — CID 162998608

IUPAC(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
SMILESCCC[C@H](O)C[C@@H]1CC=C[C@@H](C[C@@H](O)CC)N1C
InChIInChI=1S/C15H29NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-15,17-18H,4-5,7,9-11H2,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyVTAUDMKQDLSFJI-AJNGGQMLSA-N
MW255.40 g/mol
LogP2.33
Rot. Bonds7

About (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol

(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol (PubChem CID 162998608) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
PubChem CID162998608
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
SMILESCCC[C@H](O)C[C@@H]1CC=C[C@@H](C[C@@H](O)CC)N1C
InChIInChI=1S/C15H29NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-15,17-18H,4-5,7,9-11H2,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyVTAUDMKQDLSFJI-AJNGGQMLSA-N
XLogP2.33
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol?
The IUPAC name of (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol (CID 162998608) is (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol?
The canonical SMILES for (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol is CCC[C@H](O)C[C@@H]1CC=C[C@@H](C[C@@H](O)CC)N1C.
What is the InChIKey of (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol?
The InChIKey is VTAUDMKQDLSFJI-AJNGGQMLSA-N. The full InChI is InChI=1S/C15H29NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-15,17-18H,4-5,7,9-11H2,1-3H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol?
(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol has a molecular weight of 255.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol is sourced from PubChem (CID 162998608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).