methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate

C17H23NO3 — CID 95310445

IUPACmethyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-21-17(20)11-10-16(19)18-12-6-5-9-15(18)13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-/m1/s1
InChIKeyQFQFSGNFHMNGQO-OAHLLOKOSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds5

About methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate

methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate (PubChem CID 95310445) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
PubChem CID95310445
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-21-17(20)11-10-16(19)18-12-6-5-9-15(18)13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-/m1/s1
InChIKeyQFQFSGNFHMNGQO-OAHLLOKOSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-benzylazepane-1-carboxylate
CID 102314657
1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
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benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
CID 138554546
1-[(2R)-2-benzylpiperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 97015300
2-acetamido-N-[2-[(2R)-2-benzylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 95286390
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
2-benzyl-N-(3,5-dimethoxyphenyl)piperidine-1-carboxamide
CID 51134992
(5R)-5-[(2S)-2-benzylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95351095
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
CID 60940295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate (CID 95310445) is methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC[C@@H]1Cc1ccccc1.
What is the InChIKey of methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate?
The InChIKey is QFQFSGNFHMNGQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-17(20)11-10-16(19)18-12-6-5-9-15(18)13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate?
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate has a molecular weight of 289.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 95310445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).