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

C17H18F2N2O2 — CID 129447262

IUPAC(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
SMILESO[C@@H]1C[C@H](c2ccc(F)c(F)c2)N(Cc2ncc(C3CC3)o2)C1
InChIInChI=1S/C17H18F2N2O2/c18-13-4-3-11(5-14(13)19)15-6-12(22)8-21(15)9-17-20-7-16(23-17)10-1-2-10/h3-5,7,10,12,15,22H,1-2,6,8-9H2/t12-,15-/m1/s1
InChIKeyWLMNVRNKCLAGQK-IUODEOHRSA-N
MW320.34 g/mol
LogP3.14
Rot. Bonds4

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

(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol (PubChem CID 129447262) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
PubChem CID129447262
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
SMILESO[C@@H]1C[C@H](c2ccc(F)c(F)c2)N(Cc2ncc(C3CC3)o2)C1
InChIInChI=1S/C17H18F2N2O2/c18-13-4-3-11(5-14(13)19)15-6-12(22)8-21(15)9-17-20-7-16(23-17)10-1-2-10/h3-5,7,10,12,15,22H,1-2,6,8-9H2/t12-,15-/m1/s1
InChIKeyWLMNVRNKCLAGQK-IUODEOHRSA-N
XLogP3.14
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129480241
(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129345950
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129350551
(3S,5S)-1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129350541
(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
(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
CID 100614284
5-(3,4-difluorophenyl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride
CID 120855129
2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129447203

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol (CID 129447262) is (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol is O[C@@H]1C[C@H](c2ccc(F)c(F)c2)N(Cc2ncc(C3CC3)o2)C1.
What is the InChIKey of (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol?
The InChIKey is WLMNVRNKCLAGQK-IUODEOHRSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c18-13-4-3-11(5-14(13)19)15-6-12(22)8-21(15)9-17-20-7-16(23-17)10-1-2-10/h3-5,7,10,12,15,22H,1-2,6,8-9H2/t12-,15-/m1/s1.
What are the key properties of (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol?
(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol has a molecular weight of 320.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129447262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).