3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one

C20H22FNO4 — CID 170504419

IUPAC3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C20H22FNO4/c1-13-10-15(9-5-8-14-6-3-2-4-7-14)26-20(25)18(13)19(24)22-11-16(21)17(23)12-22/h2-4,6-7,10,16-17,23H,5,8-9,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyATONYDBGLYFTEP-IAGOWNOFSA-N
MW359.40 g/mol
LogP2.28
Rot. Bonds5

About 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one

3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one (PubChem CID 170504419) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one.

Molecular Properties

Compound Name3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
PubChem CID170504419
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C20H22FNO4/c1-13-10-15(9-5-8-14-6-3-2-4-7-14)26-20(25)18(13)19(24)22-11-16(21)17(23)12-22/h2-4,6-7,10,16-17,23H,5,8-9,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyATONYDBGLYFTEP-IAGOWNOFSA-N
XLogP2.28
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-hydroxy-2-phenylethyl)-1,1-dimethyl-1H,5H-furo[3,4-c]pyridine-3,4-dione
CID 70688141
5-[3-(Diethylamino)-2-hydroxypropyl]-1-methyl-1-(2-phenylethyl)furo[3,4-c]pyridine-3,4-dione
CID 71744954
Ethyl 1-[(2-fluorophenyl)methyl]-2-hydroxy-4-oxoquinolizine-3-carboxylate
CID 57910121
methyl 5-benzyl-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic methyl ester
CID 139214082
(Z,2E)-2-[2-[5-[2-[[(2E,4E)-4-ethoxy-6-(ethoxymethyl)-5-(4-fluorophenyl)-2-methylhepta-2,4,6-trienyl]-methylamino]ethyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylidene]hex-3-enoic acid
CID 144334644
3-{[rel-(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]carbonyl}-6-[2-(4-methoxyphenyl)ethyl]-4-methyl-2H-pyran-2-one
CID 168470560
4-methyl-6-(2-phenylethyl)-3-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}-2H-pyran-2-one
CID 170503476
3-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-4-methyl-6-(3-phenylpropyl)-2H-pyran-2-one
CID 170504135
3-[(3-fluoro-1-azetidinyl)carbonyl]-4-methyl-6-(2-phenylethyl)-2H-pyran-2-one
CID 170504794
3-{[rel-(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]carbonyl}-4-methyl-6-(2-phenylethyl)-2H-pyran-2-one
CID 170504930
3-[(6,6-difluoro-3-azabicyclo[3.1.0]hex-3-yl)carbonyl]-4-methyl-6-(3-phenylpropyl)-2H-pyran-2-one
CID 170506947
N-ethyl-4-methyl-2-oxo-6-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2H-pyran-3-carboxamide
CID 170509089

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The IUPAC name of 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one (CID 170504419) is 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one.
What is the SMILES notation for 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The canonical SMILES for 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The InChIKey is ATONYDBGLYFTEP-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-13-10-15(9-5-8-14-6-3-2-4-7-14)26-20(25)18(13)19(24)22-11-16(21)17(23)12-22/h2-4,6-7,10,16-17,23H,5,8-9,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one has a molecular weight of 359.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one is sourced from PubChem (CID 170504419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).