2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one

C16H23NO5 — CID 155495706

IUPAC2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCCC[C@@]1(CO)CN(C(=O)c2cc(=O)cc(C)o2)CC[C@H]1O
InChIInChI=1S/C16H23NO5/c1-3-5-16(10-18)9-17(6-4-14(16)20)15(21)13-8-12(19)7-11(2)22-13/h7-8,14,18,20H,3-6,9-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyNTSZIBHWBOFJPM-ZBFHGGJFSA-N
MW309.36 g/mol
LogP0.93
Rot. Bonds4

About 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one

2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 155495706) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID155495706
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCCC[C@@]1(CO)CN(C(=O)c2cc(=O)cc(C)o2)CC[C@H]1O
InChIInChI=1S/C16H23NO5/c1-3-5-16(10-18)9-17(6-4-14(16)20)15(21)13-8-12(19)7-11(2)22-13/h7-8,14,18,20H,3-6,9-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyNTSZIBHWBOFJPM-ZBFHGGJFSA-N
XLogP0.93
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one (CID 155495706) is 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one is CCC[C@@]1(CO)CN(C(=O)c2cc(=O)cc(C)o2)CC[C@H]1O.
What is the InChIKey of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is NTSZIBHWBOFJPM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-5-16(10-18)9-17(6-4-14(16)20)15(21)13-8-12(19)7-11(2)22-13/h7-8,14,18,20H,3-6,9-10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one?
2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 309.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 155495706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).