benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate

C21H23F2NO3 — CID 155282536

IUPACbenzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate
SMILESO=C(OCc1ccccc1)[C@H](O)CCc1ccc(N2CCC(F)(F)C2)cc1
InChIInChI=1S/C21H23F2NO3/c22-21(23)12-13-24(15-21)18-9-6-16(7-10-18)8-11-19(25)20(26)27-14-17-4-2-1-3-5-17/h1-7,9-10,19,25H,8,11-15H2/t19-/m1/s1
InChIKeyCCHBEWBLIZQLRH-LJQANCHMSA-N
MW375.42 g/mol
LogP3.57
Rot. Bonds7

About benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate

benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate (PubChem CID 155282536) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate
PubChem CID155282536
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Namebenzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate
SMILESO=C(OCc1ccccc1)[C@H](O)CCc1ccc(N2CCC(F)(F)C2)cc1
InChIInChI=1S/C21H23F2NO3/c22-21(23)12-13-24(15-21)18-9-6-16(7-10-18)8-11-19(25)20(26)27-14-17-4-2-1-3-5-17/h1-7,9-10,19,25H,8,11-15H2/t19-/m1/s1
InChIKeyCCHBEWBLIZQLRH-LJQANCHMSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate
CID 139314643
CID 161403531
CID 161403531
benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
CID 57026029
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane
CID 157381847
2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-N-hydroxy-3-phenylcyclopropane-1-carboxamide
CID 72663577
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone
CID 115034874
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
4-[(2R)-2-hydroxy-4-phenylbutanoyl]piperazine-1-carboxamide
CID 173259120

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate?
The IUPAC name of benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate (CID 155282536) is benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate.
What is the SMILES notation for benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate?
The canonical SMILES for benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate is O=C(OCc1ccccc1)[C@H](O)CCc1ccc(N2CCC(F)(F)C2)cc1.
What is the InChIKey of benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate?
The InChIKey is CCHBEWBLIZQLRH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23F2NO3/c22-21(23)12-13-24(15-21)18-9-6-16(7-10-18)8-11-19(25)20(26)27-14-17-4-2-1-3-5-17/h1-7,9-10,19,25H,8,11-15H2/t19-/m1/s1.
What are the key properties of benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate?
benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate has a molecular weight of 375.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate is sourced from PubChem (CID 155282536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).