(3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol

C7H13F2NO2 — CID 130706866

IUPAC(3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@@H]1C[C@@H](O)CN1CC(F)F
InChIInChI=1S/C7H13F2NO2/c8-7(9)3-10-2-6(12)1-5(10)4-11/h5-7,11-12H,1-4H2/t5-,6+/m0/s1
InChIKeyQRHHFOYMVDWUBL-NTSWFWBYSA-N
MW181.18 g/mol
LogP-0.32
Rot. Bonds3

About (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol

(3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 130706866) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID130706866
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name(3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@@H]1C[C@@H](O)CN1CC(F)F
InChIInChI=1S/C7H13F2NO2/c8-7(9)3-10-2-6(12)1-5(10)4-11/h5-7,11-12H,1-4H2/t5-,6+/m0/s1
InChIKeyQRHHFOYMVDWUBL-NTSWFWBYSA-N
XLogP-0.32
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)pyrrolidin-3-ol
CID 130621127
(3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol
CID 131084047
2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
CID 134574205
(3R,5S)-5-(hydroxymethyl)-1-[(2-methylcyclopropyl)methyl]pyrrolidin-3-ol
CID 126987725
3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 69419168
3-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 68644224
(3R,5S)-1-hydroxy-5-(hydroxymethyl)pyrrolidin-3-ol
CID 169224677
(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol
CID 156737514
(3R,5R)-1-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 124734947
(3S,5S)-1-(2-methylpropyl)-5-propylpyrrolidin-3-ol
CID 99995289
(2S,4R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidin-4-ol
CID 138510968
(3S,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol;hydrochloride
CID 133109107

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol (CID 130706866) is (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol is OC[C@@H]1C[C@@H](O)CN1CC(F)F.
What is the InChIKey of (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is QRHHFOYMVDWUBL-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c8-7(9)3-10-2-6(12)1-5(10)4-11/h5-7,11-12H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol?
(3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 181.18 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(2,2-difluoroethyl)-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 130706866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).