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

C15H16F2N2O2 — CID 129397668

IUPAC(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)on1
InChIInChI=1S/C15H16F2N2O2/c1-9-4-12(21-18-9)8-19-7-11(20)6-15(19)13-5-10(16)2-3-14(13)17/h2-5,11,15,20H,6-8H2,1H3/t11-,15+/m0/s1
InChIKeyNJAQVSJMWXPKJU-XHDPSFHLSA-N
MW294.30 g/mol
LogP2.57
Rot. Bonds3

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

(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 129397668) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID129397668
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)on1
InChIInChI=1S/C15H16F2N2O2/c1-9-4-12(21-18-9)8-19-7-11(20)6-15(19)13-5-10(16)2-3-14(13)17/h2-5,11,15,20H,6-8H2,1H3/t11-,15+/m0/s1
InChIKeyNJAQVSJMWXPKJU-XHDPSFHLSA-N
XLogP2.57
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-5-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129349175
(3S,5S)-5-(2,5-difluorophenyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 100657073
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 129380422
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
(3R,5R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 129380433
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230
(3S,5R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 129380384
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447541
(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 129398125
4-[[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 128975885
methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
CID 97240020

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 129397668) is (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)on1.
What is the InChIKey of (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is NJAQVSJMWXPKJU-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-9-4-12(21-18-9)8-19-7-11(20)6-15(19)13-5-10(16)2-3-14(13)17/h2-5,11,15,20H,6-8H2,1H3/t11-,15+/m0/s1.
What are the key properties of (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 294.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129397668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).