3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one

C21H23NO2 — CID 25372306

IUPAC3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC[C@@H](C(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C21H23NO2/c1-15(2)13-20(23)22-12-6-9-17(14-22)21(24)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3/t17-/m1/s1
InChIKeyHBZSDKSFUYFBNE-QGZVFWFLSA-N
MW321.42 g/mol
LogP4.23
Rot. Bonds3

About 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one

3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 25372306) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one
PubChem CID25372306
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC[C@@H](C(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C21H23NO2/c1-15(2)13-20(23)22-12-6-9-17(14-22)21(24)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3/t17-/m1/s1
InChIKeyHBZSDKSFUYFBNE-QGZVFWFLSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(2-hydroxybenzoyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 95728859
[1-(3-methylbenzoyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 45202126
[(3S)-1-cyclobutylpiperidin-3-yl]-naphthalen-1-ylmethanone
CID 42357685
1-[(3S)-3-(naphthalene-1-carbonyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42217114
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
5,6-dimethyl-3-[(3S)-3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 25305199
(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide
CID 95298160
[(3S)-1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 42215892
1-[3-[[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 42565190
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
CID 4284306
[(3R)-1-(6-methoxy-1-methylindole-2-carbonyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 25289588
1-[1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 51239998

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one (CID 25372306) is 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCC[C@@H](C(=O)c2cccc3ccccc23)C1.
What is the InChIKey of 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is HBZSDKSFUYFBNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15(2)13-20(23)22-12-6-9-17(14-22)21(24)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one?
3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 321.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 25372306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).