methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate

C17H23NO3 — CID 22467076

IUPACmethyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
SMILESCOC(=O)CC(CN1CCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-21-16(19)12-15(13-18-10-6-3-7-11-18)17(20)14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3
InChIKeyYKSIQIVTTQBJDY-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.53
Rot. Bonds6

About methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate

methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate (PubChem CID 22467076) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
PubChem CID22467076
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
SMILESCOC(=O)CC(CN1CCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-21-16(19)12-15(13-18-10-6-3-7-11-18)17(20)14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3
InChIKeyYKSIQIVTTQBJDY-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
4-oxo-3-(piperidin-1-ylmethyl)-4-pyridin-4-ylbutanoic acid
CID 22467013
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-one chloride
CID 53347376
4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid
CID 22467038
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
1-(4-fluorophenyl)-2-(piperidin-1-ylmethyl)pentan-1-one
CID 58514207

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate?
The IUPAC name of methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate (CID 22467076) is methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate?
The canonical SMILES for methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate is COC(=O)CC(CN1CCCCC1)C(=O)c1ccccc1.
What is the InChIKey of methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate?
The InChIKey is YKSIQIVTTQBJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-16(19)12-15(13-18-10-6-3-7-11-18)17(20)14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3.
What are the key properties of methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate?
methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate has a molecular weight of 289.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate is sourced from PubChem (CID 22467076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).