(3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol

C12H17FN2OS — CID 164642809

IUPAC(3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2nc3c(s2)CCCC3)C[C@@H]1F
InChIInChI=1S/C12H17FN2OS/c13-8-5-15(6-10(8)16)7-12-14-9-3-1-2-4-11(9)17-12/h8,10,16H,1-7H2/t8-,10-/m0/s1
InChIKeyQXNIBCKEKKLRIU-WPRPVWTQSA-N
MW256.35 g/mol
LogP1.54
Rot. Bonds2

About (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol

(3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 164642809) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol
PubChem CID164642809
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name(3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2nc3c(s2)CCCC3)C[C@@H]1F
InChIInChI=1S/C12H17FN2OS/c13-8-5-15(6-10(8)16)7-12-14-9-3-1-2-4-11(9)17-12/h8,10,16H,1-7H2/t8-,10-/m0/s1
InChIKeyQXNIBCKEKKLRIU-WPRPVWTQSA-N
XLogP1.54
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol (CID 164642809) is (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol is O[C@H]1CN(Cc2nc3c(s2)CCCC3)C[C@@H]1F.
What is the InChIKey of (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is QXNIBCKEKKLRIU-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H17FN2OS/c13-8-5-15(6-10(8)16)7-12-14-9-3-1-2-4-11(9)17-12/h8,10,16H,1-7H2/t8-,10-/m0/s1.
What are the key properties of (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol?
(3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 256.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 164642809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).