[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

C18H19FN2O2 — CID 126451015

IUPAC[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2c1CCCC2)N1CC[C@@H](c2ccccc2F)C1
InChIInChI=1S/C18H19FN2O2/c19-15-7-3-1-5-13(15)12-9-10-21(11-12)18(22)17-14-6-2-4-8-16(14)20-23-17/h1,3,5,7,12H,2,4,6,8-11H2/t12-/m1/s1
InChIKeyMLTVLLFBNZHNTN-GFCCVEGCSA-N
MW314.36 g/mol
LogP3.32
Rot. Bonds2

About [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (PubChem CID 126451015) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
PubChem CID126451015
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2c1CCCC2)N1CC[C@@H](c2ccccc2F)C1
InChIInChI=1S/C18H19FN2O2/c19-15-7-3-1-5-13(15)12-9-10-21(11-12)18(22)17-14-6-2-4-8-16(14)20-23-17/h1,3,5,7,12H,2,4,6,8-11H2/t12-/m1/s1
InChIKeyMLTVLLFBNZHNTN-GFCCVEGCSA-N
XLogP3.32
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The IUPAC name of [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (CID 126451015) is [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is O=C(c1onc2c1CCCC2)N1CC[C@@H](c2ccccc2F)C1.
What is the InChIKey of [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The InChIKey is MLTVLLFBNZHNTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-15-7-3-1-5-13(15)12-9-10-21(11-12)18(22)17-14-6-2-4-8-16(14)20-23-17/h1,3,5,7,12H,2,4,6,8-11H2/t12-/m1/s1.
What are the key properties of [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone has a molecular weight of 314.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 126451015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).