3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one

C15H19F2NO3 — CID 129350070

IUPAC3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1cccc([C@H]2C[C@H](O)CN2C(=O)CC(C)(F)F)c1
InChIInChI=1S/C15H19F2NO3/c1-15(16,17)8-14(20)18-9-11(19)7-13(18)10-4-3-5-12(6-10)21-2/h3-6,11,13,19H,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyZVMVPHZFVAXRBB-WCQYABFASA-N
MW299.32 g/mol
LogP2.37
Rot. Bonds4

About 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one

3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 129350070) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID129350070
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1cccc([C@H]2C[C@H](O)CN2C(=O)CC(C)(F)F)c1
InChIInChI=1S/C15H19F2NO3/c1-15(16,17)8-14(20)18-9-11(19)7-13(18)10-4-3-5-12(6-10)21-2/h3-6,11,13,19H,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyZVMVPHZFVAXRBB-WCQYABFASA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-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

2-(3-fluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481625
2-(3-fluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481623
2-(2,5-difluorophenyl)-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965980
2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100739983
1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 154739384
1-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
CID 129350000
1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 129350063
1-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 129481460
4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481477
1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 129481517
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 128965877

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one (CID 129350070) is 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one is COc1cccc([C@H]2C[C@H](O)CN2C(=O)CC(C)(F)F)c1.
What is the InChIKey of 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is ZVMVPHZFVAXRBB-WCQYABFASA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-15(16,17)8-14(20)18-9-11(19)7-13(18)10-4-3-5-12(6-10)21-2/h3-6,11,13,19H,7-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one?
3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 299.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 129350070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).