prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate

C18H21NO5 — CID 53495095

IUPACprop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C18H21NO5/c1-4-12-24-17(22)18(2)10-5-11-19(16(18)21)15(20)13-6-8-14(23-3)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyCUMVWAGMKHQOBW-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.19
Rot. Bonds5

About prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate

prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate (PubChem CID 53495095) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
PubChem CID53495095
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameprop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C18H21NO5/c1-4-12-24-17(22)18(2)10-5-11-19(16(18)21)15(20)13-6-8-14(23-3)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyCUMVWAGMKHQOBW-UHFFFAOYSA-N
XLogP2.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495098
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
prop-2-enyl 1-benzoyl-4-(4-methoxybenzoyl)-2-methylpiperazine-2-carboxylate
CID 129147432
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944658
6-(2-chloroprop-2-enyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 154944616
1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopyrrolidine-1,3-dicarboxylate;1-O-phenyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate;prop-2-enyl 1-acetyl-3-benzyl-2-oxopiperidine-3-carboxylate;prop-2-enyl 1-benzoyl-3-fluoro-2-oxopiperidine-3-carboxylate;prop-2-enyl 4-benzoyl-2-methyl-3-oxomorpholine-2-carboxylate;prop-2-enyl 3-methyl-2-oxo-1-(4-phenylbenzoyl)piperidine-3-carboxylate
CID 158679325
tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate
CID 102132313
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 103727180

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate (CID 53495095) is prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate is C=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(OC)cc2)C1=O.
What is the InChIKey of prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate?
The InChIKey is CUMVWAGMKHQOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-12-24-17(22)18(2)10-5-11-19(16(18)21)15(20)13-6-8-14(23-3)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3.
What are the key properties of prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate?
prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 53495095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).