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

C16H23NO4 — CID 97137511

IUPAC2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCCC[C@]1(CO)CCCN(C(=O)c2cc(=O)cc(C)o2)C1
InChIInChI=1S/C16H23NO4/c1-3-5-16(11-18)6-4-7-17(10-16)15(20)14-9-13(19)8-12(2)21-14/h8-9,18H,3-7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyAYDBCTAPODLEKS-INIZCTEOSA-N
MW293.36 g/mol
LogP1.96
Rot. Bonds4

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

2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 97137511) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID97137511
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCCC[C@]1(CO)CCCN(C(=O)c2cc(=O)cc(C)o2)C1
InChIInChI=1S/C16H23NO4/c1-3-5-16(11-18)6-4-7-17(10-16)15(20)14-9-13(19)8-12(2)21-14/h8-9,18H,3-7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyAYDBCTAPODLEKS-INIZCTEOSA-N
XLogP1.96
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one
CID 72881781
2-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-5-methoxy-4H-pyran-4-one
CID 56917548
2-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one
CID 70738744
2-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-5-methoxy-4H-pyran-4-one
CID 70744686
2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one
CID 70754945
2-(3-hydroxypropyl)-9-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72839330
2-{[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one
CID 72849591
2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one
CID 72864978
5-methoxy-2-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4H-pyran-4-one
CID 72887461
2-{[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one
CID 77093367
2-(4-Hydroxy-3,3,4-trimethylpiperidine-1-carbonyl)-6-methylpyran-4-one
CID 77850436
2-(3-Ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)-5-methoxypyran-4-one
CID 77852225

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one (CID 97137511) is 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one is CCC[C@]1(CO)CCCN(C(=O)c2cc(=O)cc(C)o2)C1.
What is the InChIKey of 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is AYDBCTAPODLEKS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-5-16(11-18)6-4-7-17(10-16)15(20)14-9-13(19)8-12(2)21-14/h8-9,18H,3-7,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one?
2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 293.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 97137511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).