(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol

C16H18F2N2O2 — CID 129350539

IUPAC(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCc1noc(C)c1CN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N2O2/c1-9-13(10(2)22-19-9)8-20-7-12(21)6-16(20)11-3-4-14(17)15(18)5-11/h3-5,12,16,21H,6-8H2,1-2H3/t12-,16+/m1/s1
InChIKeyQYZFJQJIDWWCIH-WBMJQRKESA-N
MW308.33 g/mol
LogP2.88
Rot. Bonds3

About (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol

(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol (PubChem CID 129350539) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
PubChem CID129350539
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCc1noc(C)c1CN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N2O2/c1-9-13(10(2)22-19-9)8-20-7-12(21)6-16(20)11-3-4-14(17)15(18)5-11/h3-5,12,16,21H,6-8H2,1-2H3/t12-,16+/m1/s1
InChIKeyQYZFJQJIDWWCIH-WBMJQRKESA-N
XLogP2.88
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129345950
(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129350551
(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
CID 100614284
(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129447262
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
(3S,5R)-5-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129349175
(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 129350923
4-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 129350585
5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271
(3S,5R)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480762
(3S,5S)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480760
(3R,5S)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447342

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol (CID 129350539) is (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol is Cc1noc(C)c1CN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol?
The InChIKey is QYZFJQJIDWWCIH-WBMJQRKESA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-9-13(10(2)22-19-9)8-20-7-12(21)6-16(20)11-3-4-14(17)15(18)5-11/h3-5,12,16,21H,6-8H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol?
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol has a molecular weight of 308.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129350539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).