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

C107H115FN6O27 — CID 158679325

IUPAC1-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
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)Oc2ccccc2)C1=O.C=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1=O.C=CCOC(=O)C1(C)CCN(C(=O)OCc2ccccc2)C1=O.C=CCOC(=O)C1(C)OCCN(C(=O)c2ccccc2)C1=O.C=CCOC(=O)C1(Cc2ccccc2)CCCN(C(C)=O)C1=O.C=CCOC(=O)C1(F)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H23NO4.C18H21NO4.2C17H19NO5.C16H16FNO4.C16H17NO5/c1-3-16-28-22(27)23(2)14-7-15-24(21(23)26)20(25)19-12-10-18(11-13-19)17-8-5-4-6-9-17;1-3-12-23-17(22)18(13-15-8-5-4-6-9-15)10-7-11-19(14(2)20)16(18)21;1-3-12-22-15(20)17(2)10-7-11-18(14(17)19)16(21)23-13-8-5-4-6-9-13;1-3-11-22-15(20)17(2)9-10-18(14(17)19)16(21)23-12-13-7-5-4-6-8-13;1-2-11-22-15(21)16(17)9-6-10-18(14(16)20)13(19)12-7-4-3-5-8-12;1-3-10-21-15(20)16(2)14(19)17(9-11-22-16)13(18)12-7-5-4-6-8-12/h3-6,8-13H,1,7,14-16H2,2H3;3-6,8-9H,1,7,10-13H2,2H3;3-6,8-9H,1,7,10-12H2,2H3;3-8H,1,9-12H2,2H3;2-5,7-8H,1,6,9-11H2;3-8H,1,9-11H2,2H3
InChIKeyIEXOOGQWUMHNFR-UHFFFAOYSA-N
MW1936.11 g/mol
LogP13.86
Rot. Bonds27

About 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

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 (PubChem CID 158679325) has the molecular formula C107H115FN6O27 and a molecular weight of 1936.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158679325
Molecular FormulaC107H115FN6O27
Molecular Weight1936.11 g/mol
Exact Mass1934.78
IUPAC Name1-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
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)Oc2ccccc2)C1=O.C=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1=O.C=CCOC(=O)C1(C)CCN(C(=O)OCc2ccccc2)C1=O.C=CCOC(=O)C1(C)OCCN(C(=O)c2ccccc2)C1=O.C=CCOC(=O)C1(Cc2ccccc2)CCCN(C(C)=O)C1=O.C=CCOC(=O)C1(F)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H23NO4.C18H21NO4.2C17H19NO5.C16H16FNO4.C16H17NO5/c1-3-16-28-22(27)23(2)14-7-15-24(21(23)26)20(25)19-12-10-18(11-13-19)17-8-5-4-6-9-17;1-3-12-23-17(22)18(13-15-8-5-4-6-9-15)10-7-11-19(14(2)20)16(18)21;1-3-12-22-15(20)17(2)10-7-11-18(14(17)19)16(21)23-13-8-5-4-6-9-13;1-3-11-22-15(20)17(2)9-10-18(14(17)19)16(21)23-12-13-7-5-4-6-8-13;1-2-11-22-15(21)16(17)9-6-10-18(14(16)20)13(19)12-7-4-3-5-8-12;1-3-10-21-15(20)16(2)14(19)17(9-11-22-16)13(18)12-7-5-4-6-8-12/h3-6,8-13H,1,7,14-16H2,2H3;3-6,8-9H,1,7,10-13H2,2H3;3-6,8-9H,1,7,10-12H2,2H3;3-8H,1,9-12H2,2H3;2-5,7-8H,1,6,9-11H2;3-8H,1,9-11H2,2H3
InChIKeyIEXOOGQWUMHNFR-UHFFFAOYSA-N
XLogP13.86
TPSA409.77 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001936.11
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate
CID 159647203
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
(2R)-4-benzoyl-2-fluoro-2-prop-2-enylmorpholin-3-one;(3S)-1-benzoyl-3-fluoro-3-prop-2-enylpyrrolidin-2-one;(2S)-4-benzoyl-2-methyl-2-prop-2-enylmorpholin-3-one;(3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one;(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylazepan-2-one
CID 158258605
prop-2-enyl 4-benzoyl-2-methylmorpholine-2-carboxylate
CID 89318206
prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate
CID 121263056
prop-2-enyl 1,3-dimethyl-2-oxopiperidine-3-carboxylate
CID 155131391
(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495098
(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate
CID 160778487
(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate
CID 135048027
benzyl 2-fluoro-2-formylmorpholine-4-carboxylate
CID 137422513
benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate
CID 164853611

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C1(C)CCCN(C(=O)Oc2ccccc2)C1=O.C=CCOC(=O)C1(C)CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1=O.C=CCOC(=O)C1(C)CCN(C(=O)OCc2ccccc2)C1=O.C=CCOC(=O)C1(C)OCCN(C(=O)c2ccccc2)C1=O.C=CCOC(=O)C1(Cc2ccccc2)CCCN(C(C)=O)C1=O.C=CCOC(=O)C1(F)CCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of 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?
The InChIKey is IEXOOGQWUMHNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4.C18H21NO4.2C17H19NO5.C16H16FNO4.C16H17NO5/c1-3-16-28-22(27)23(2)14-7-15-24(21(23)26)20(25)19-12-10-18(11-13-19)17-8-5-4-6-9-17;1-3-12-23-17(22)18(13-15-8-5-4-6-9-15)10-7-11-19(14(2)20)16(18)21;1-3-12-22-15(20)17(2)10-7-11-18(14(17)19)16(21)23-13-8-5-4-6-9-13;1-3-11-22-15(20)17(2)9-10-18(14(17)19)16(21)23-12-13-7-5-4-6-8-13;1-2-11-22-15(21)16(17)9-6-10-18(14(16)20)13(19)12-7-4-3-5-8-12;1-3-10-21-15(20)16(2)14(19)17(9-11-22-16)13(18)12-7-5-4-6-8-12/h3-6,8-13H,1,7,14-16H2,2H3;3-6,8-9H,1,7,10-13H2,2H3;3-6,8-9H,1,7,10-12H2,2H3;3-8H,1,9-12H2,2H3;2-5,7-8H,1,6,9-11H2;3-8H,1,9-11H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 1936.11 g/mol, XLogP of 13.86, 27 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158679325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).