(2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone

C21H19FN2O2 — CID 42380756

IUPAC(2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2nc(C3CC3)oc2c1)N1CC[C@H](c2ccccc2F)C1
InChIInChI=1S/C21H19FN2O2/c22-17-4-2-1-3-16(17)15-9-10-24(12-15)21(25)14-7-8-18-19(11-14)26-20(23-18)13-5-6-13/h1-4,7-8,11,13,15H,5-6,9-10,12H2/t15-/m0/s1
InChIKeyNOEOVZDMPTZVMD-HNNXBMFYSA-N
MW350.39 g/mol
LogP4.47
Rot. Bonds3

About (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone

(2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 42380756) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID42380756
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name(2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2nc(C3CC3)oc2c1)N1CC[C@H](c2ccccc2F)C1
InChIInChI=1S/C21H19FN2O2/c22-17-4-2-1-3-16(17)15-9-10-24(12-15)21(25)14-7-8-18-19(11-14)26-20(23-18)13-5-6-13/h1-4,7-8,11,13,15H,5-6,9-10,12H2/t15-/m0/s1
InChIKeyNOEOVZDMPTZVMD-HNNXBMFYSA-N
XLogP4.47
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone (CID 42380756) is (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone is O=C(c1ccc2nc(C3CC3)oc2c1)N1CC[C@H](c2ccccc2F)C1.
What is the InChIKey of (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is NOEOVZDMPTZVMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c22-17-4-2-1-3-16(17)15-9-10-24(12-15)21(25)14-7-8-18-19(11-14)26-20(23-18)13-5-6-13/h1-4,7-8,11,13,15H,5-6,9-10,12H2/t15-/m0/s1.
What are the key properties of (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
(2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 350.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-1,3-benzoxazol-6-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42380756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).