1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one

C15H27NO2 — CID 10777283

IUPAC1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one
SMILESCCC[C@@H](O)C[C@@H]1CC=C[C@@H](CC(=O)CC)N1C
InChIInChI=1S/C15H27NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-13,15,18H,4-5,7,9-11H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyYXZGFTYVZJDUDK-KCQAQPDRSA-N
MW253.39 g/mol
LogP2.54
Rot. Bonds7

About 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one

1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one (PubChem CID 10777283) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one.

Molecular Properties

Compound Name1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one
PubChem CID10777283
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one
SMILESCCC[C@@H](O)C[C@@H]1CC=C[C@@H](CC(=O)CC)N1C
InChIInChI=1S/C15H27NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-13,15,18H,4-5,7,9-11H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyYXZGFTYVZJDUDK-KCQAQPDRSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
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 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one?
The IUPAC name of 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one (CID 10777283) is 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one.
What is the SMILES notation for 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one?
The canonical SMILES for 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one is CCC[C@@H](O)C[C@@H]1CC=C[C@@H](CC(=O)CC)N1C.
What is the InChIKey of 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one?
The InChIKey is YXZGFTYVZJDUDK-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-13,15,18H,4-5,7,9-11H2,1-3H3/t12-,13-,15+/m0/s1.
What are the key properties of 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one?
1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one has a molecular weight of 253.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2-[(2R)-2-hydroxypentyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]butan-2-one is sourced from PubChem (CID 10777283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).