1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone

C13H13FN2O2 — CID 51137034

IUPAC1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](c2nc3cc(F)ccc3o2)C1
InChIInChI=1S/C13H13FN2O2/c1-8(17)16-5-4-9(7-16)13-15-11-6-10(14)2-3-12(11)18-13/h2-3,6,9H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyLNSFQZLHHAZUBU-VIFPVBQESA-N
MW248.26 g/mol
LogP2.30
Rot. Bonds1

About 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone

1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 51137034) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID51137034
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](c2nc3cc(F)ccc3o2)C1
InChIInChI=1S/C13H13FN2O2/c1-8(17)16-5-4-9(7-16)13-15-11-6-10(14)2-3-12(11)18-13/h2-3,6,9H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyLNSFQZLHHAZUBU-VIFPVBQESA-N
XLogP2.30
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone (CID 51137034) is 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](c2nc3cc(F)ccc3o2)C1.
What is the InChIKey of 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is LNSFQZLHHAZUBU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8(17)16-5-4-9(7-16)13-15-11-6-10(14)2-3-12(11)18-13/h2-3,6,9H,4-5,7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone?
1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 248.26 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 51137034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).