(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

C83H88F5N5O13 — CID 158258605

IUPAC(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
SMILESC=CC[C@]1(C)CCCCN(C(=O)c2ccc(OC)cc2)C1=O.C=CC[C@]1(C)OCCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(F)CCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(F)OCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H20F3NO2.C18H23NO3.C15H17NO3.C14H14FNO3.C14H14FNO2/c1-2-12-21(15-16-8-10-18(11-9-16)22(23,24)25)13-14-26(20(21)28)19(27)17-6-4-3-5-7-17;1-4-11-18(2)12-5-6-13-19(17(18)21)16(20)14-7-9-15(22-3)10-8-14;1-3-9-15(2)14(18)16(10-11-19-15)13(17)12-7-5-4-6-8-12;1-2-8-14(15)13(18)16(9-10-19-14)12(17)11-6-4-3-5-7-11;1-2-8-14(15)9-10-16(13(14)18)12(17)11-6-4-3-5-7-11/h2-11H,1,12-15H2;4,7-10H,1,5-6,11-13H2,2-3H3;3-8H,1,9-11H2,2H3;2-7H,1,8-10H2;2-7H,1,8-10H2/t21-;18-;15-;2*14-/m11000/s1
InChIKeyGHPBVMMLFHEYQI-IVTXCXNVSA-N
MW1458.63 g/mol
LogP14.60
Rot. Bonds18

About (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

(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 (PubChem CID 158258605) has the molecular formula C83H88F5N5O13 and a molecular weight of 1458.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158258605
Molecular FormulaC83H88F5N5O13
Molecular Weight1458.63 g/mol
Exact Mass1457.63
IUPAC Name(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
SMILESC=CC[C@]1(C)CCCCN(C(=O)c2ccc(OC)cc2)C1=O.C=CC[C@]1(C)OCCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(F)CCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(F)OCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H20F3NO2.C18H23NO3.C15H17NO3.C14H14FNO3.C14H14FNO2/c1-2-12-21(15-16-8-10-18(11-9-16)22(23,24)25)13-14-26(20(21)28)19(27)17-6-4-3-5-7-17;1-4-11-18(2)12-5-6-13-19(17(18)21)16(20)14-7-9-15(22-3)10-8-14;1-3-9-15(2)14(18)16(10-11-19-15)13(17)12-7-5-4-6-8-12;1-2-8-14(15)13(18)16(9-10-19-14)12(17)11-6-4-3-5-7-11;1-2-8-14(15)9-10-16(13(14)18)12(17)11-6-4-3-5-7-11/h2-11H,1,12-15H2;4,7-10H,1,5-6,11-13H2,2-3H3;3-8H,1,9-11H2,2H3;2-7H,1,8-10H2;2-7H,1,8-10H2/t21-;18-;15-;2*14-/m11000/s1
InChIKeyGHPBVMMLFHEYQI-IVTXCXNVSA-N
XLogP14.60
TPSA214.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.63
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@]1(C)CCCCN(C(=O)c2ccc(OC)cc2)C1=O.C=CC[C@]1(C)OCCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(F)CCN(C(=O)c2ccccc2)C1=O.C=CC[C@]1(F)OCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (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?
The InChIKey is GHPBVMMLFHEYQI-IVTXCXNVSA-N. The full InChI is InChI=1S/C22H20F3NO2.C18H23NO3.C15H17NO3.C14H14FNO3.C14H14FNO2/c1-2-12-21(15-16-8-10-18(11-9-16)22(23,24)25)13-14-26(20(21)28)19(27)17-6-4-3-5-7-17;1-4-11-18(2)12-5-6-13-19(17(18)21)16(20)14-7-9-15(22-3)10-8-14;1-3-9-15(2)14(18)16(10-11-19-15)13(17)12-7-5-4-6-8-12;1-2-8-14(15)13(18)16(9-10-19-14)12(17)11-6-4-3-5-7-11;1-2-8-14(15)9-10-16(13(14)18)12(17)11-6-4-3-5-7-11/h2-11H,1,12-15H2;4,7-10H,1,5-6,11-13H2,2-3H3;3-8H,1,9-11H2,2H3;2-7H,1,8-10H2;2-7H,1,8-10H2/t21-;18-;15-;2*14-/m11000/s1.
What are the key properties of (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?
(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 has a molecular weight of 1458.63 g/mol, XLogP of 14.60, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158258605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).