(3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol

C15H19F2NO3 — CID 129380364

IUPAC(3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol
SMILESOCC1(CN2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)COC1
InChIInChI=1S/C15H19F2NO3/c16-10-1-2-13(17)12(3-10)14-4-11(20)5-18(14)6-15(7-19)8-21-9-15/h1-3,11,14,19-20H,4-9H2/t11-,14-/m0/s1
InChIKeyKANMKIHTKLQCQH-FZMZJTMJSA-N
MW299.32 g/mol
LogP1.08
Rot. Bonds4

About (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol

(3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 129380364) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol
PubChem CID129380364
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name(3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol
SMILESOCC1(CN2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)COC1
InChIInChI=1S/C15H19F2NO3/c16-10-1-2-13(17)12(3-10)14-4-11(20)5-18(14)6-15(7-19)8-21-9-15/h1-3,11,14,19-20H,4-9H2/t11-,14-/m0/s1
InChIKeyKANMKIHTKLQCQH-FZMZJTMJSA-N
XLogP1.08
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,5-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-3-ol
CID 167918948
(3S,5R)-5-(2,5-difluorophenyl)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 129372719
5-(2,5-difluorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 71844705
methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
CID 97240020
(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129397668
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230
(3S,5S)-5-(2,5-difluorophenyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 100657073
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447541
4-[[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 128975885
(3R,5R)-1-tert-butyl-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 158694292
(3R,5R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 129380433
(3S,5R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol (CID 129380364) is (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol is OCC1(CN2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)COC1.
What is the InChIKey of (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is KANMKIHTKLQCQH-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H19F2NO3/c16-10-1-2-13(17)12(3-10)14-4-11(20)5-18(14)6-15(7-19)8-21-9-15/h1-3,11,14,19-20H,4-9H2/t11-,14-/m0/s1.
What are the key properties of (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol?
(3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 299.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129380364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).