[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol

C13H15FN2O4S — CID 154737367

IUPAC[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
SMILESO=S(=O)(Cc1noc2ccccc12)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H15FN2O4S/c14-9-5-10(7-17)16(6-9)21(18,19)8-12-11-3-1-2-4-13(11)20-15-12/h1-4,9-10,17H,5-8H2/t9-,10-/m0/s1
InChIKeyOCFOTKLWHHAHOF-UWVGGRQHSA-N
MW314.34 g/mol
LogP1.06
Rot. Bonds4

About [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol

[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol (PubChem CID 154737367) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
PubChem CID154737367
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
SMILESO=S(=O)(Cc1noc2ccccc12)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H15FN2O4S/c14-9-5-10(7-17)16(6-9)21(18,19)8-12-11-3-1-2-4-13(11)20-15-12/h1-4,9-10,17H,5-8H2/t9-,10-/m0/s1
InChIKeyOCFOTKLWHHAHOF-UWVGGRQHSA-N
XLogP1.06
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120875499
3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90624423
3-[(3-fluoroazetidin-1-yl)methyl]-1,2-benzoxazole
CID 171326457
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride
CID 120876191
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol (CID 154737367) is [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol is O=S(=O)(Cc1noc2ccccc12)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol?
The InChIKey is OCFOTKLWHHAHOF-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-9-5-10(7-17)16(6-9)21(18,19)8-12-11-3-1-2-4-13(11)20-15-12/h1-4,9-10,17H,5-8H2/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol?
[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol has a molecular weight of 314.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 154737367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).