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

C16H19FN2O2 — CID 129349132

IUPAC(3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
SMILESCc1nc(CN2C[C@H](O)C[C@H]2c2ccc(F)cc2)oc1C
InChIInChI=1S/C16H19FN2O2/c1-10-11(2)21-16(18-10)9-19-8-14(20)7-15(19)12-3-5-13(17)6-4-12/h3-6,14-15,20H,7-9H2,1-2H3/t14-,15+/m1/s1
InChIKeyJEYZCFCUSXRMSX-CABCVRRESA-N
MW290.34 g/mol
LogP2.74
Rot. Bonds3

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

(3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol (PubChem CID 129349132) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
PubChem CID129349132
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name(3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
SMILESCc1nc(CN2C[C@H](O)C[C@H]2c2ccc(F)cc2)oc1C
InChIInChI=1S/C16H19FN2O2/c1-10-11(2)21-16(18-10)9-19-8-14(20)7-15(19)12-3-5-13(17)6-4-12/h3-6,14-15,20H,7-9H2,1-2H3/t14-,15+/m1/s1
InChIKeyJEYZCFCUSXRMSX-CABCVRRESA-N
XLogP2.74
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol (CID 129349132) is (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol is Cc1nc(CN2C[C@H](O)C[C@H]2c2ccc(F)cc2)oc1C.
What is the InChIKey of (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The InChIKey is JEYZCFCUSXRMSX-CABCVRRESA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-10-11(2)21-16(18-10)9-19-8-14(20)7-15(19)12-3-5-13(17)6-4-12/h3-6,14-15,20H,7-9H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
(3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol has a molecular weight of 290.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129349132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).