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

C16H18ClFN2O2 — CID 134701101

IUPAC(3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cc(F)cc(Cl)c3)C[C@@H]2O)on1
InChIInChI=1S/C16H18ClFN2O2/c1-10-2-15(22-19-10)5-12-8-20(9-16(12)21)7-11-3-13(17)6-14(18)4-11/h2-4,6,12,16,21H,5,7-9H2,1H3/t12-,16+/m1/s1
InChIKeyZDXXEFDLYNISSZ-WBMJQRKESA-N
MW324.78 g/mol
LogP2.81
Rot. Bonds4

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

(3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134701101) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID134701101
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Name(3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cc(F)cc(Cl)c3)C[C@@H]2O)on1
InChIInChI=1S/C16H18ClFN2O2/c1-10-2-15(22-19-10)5-12-8-20(9-16(12)21)7-11-3-13(17)6-14(18)4-11/h2-4,6,12,16,21H,5,7-9H2,1H3/t12-,16+/m1/s1
InChIKeyZDXXEFDLYNISSZ-WBMJQRKESA-N
XLogP2.81
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134700446
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134706301
(3R,4R)-1-[(6-methoxy-3-pyridinyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134695758
(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134711826
(3R,4R)-1-[(5-methyl-1H-imidazol-2-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134698172
(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134708581
(3S,4R)-1-[2-(1-methylimidazol-2-yl)ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135120600
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol
CID 134712466
(3R,4R)-1-[[3-(5-methylfuran-2-yl)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714581
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
(3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134705842
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134709981

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 134701101) is (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3cc(F)cc(Cl)c3)C[C@@H]2O)on1.
What is the InChIKey of (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is ZDXXEFDLYNISSZ-WBMJQRKESA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c1-10-2-15(22-19-10)5-12-8-20(9-16(12)21)7-11-3-13(17)6-14(18)4-11/h2-4,6,12,16,21H,5,7-9H2,1H3/t12-,16+/m1/s1.
What are the key properties of (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 324.78 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134701101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).