[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol

C12H14N2OS — CID 97169710

IUPAC[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CCN(c2nsc3ccccc23)C1
InChIInChI=1S/C12H14N2OS/c15-8-9-5-6-14(7-9)12-10-3-1-2-4-11(10)16-13-12/h1-4,9,15H,5-8H2/t9-/m1/s1
InChIKeyMRJCGJRAHJBRRY-SECBINFHSA-N
MW234.32 g/mol
LogP2.11
Rot. Bonds2

About [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol

[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol (PubChem CID 97169710) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol
PubChem CID97169710
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CCN(c2nsc3ccccc23)C1
InChIInChI=1S/C12H14N2OS/c15-8-9-5-6-14(7-9)12-10-3-1-2-4-11(10)16-13-12/h1-4,9,15H,5-8H2/t9-/m1/s1
InChIKeyMRJCGJRAHJBRRY-SECBINFHSA-N
XLogP2.11
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,2-benzothiazol-3-yl)azetidin-3-yl]methanol
CID 71650110
[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine
CID 97165642
[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 71644812
(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-amine;hydrochloride
CID 71643811
[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]methanamine
CID 71644884
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
[1-(2,1-benzothiazol-3-yl)piperidin-3-yl]methanol
CID 62814996
[(3S)-1-phenylpyrrolidin-3-yl]methanol
CID 42258987
3-piperazin-4-ium-1-yl-1,2-benzothiazole
CID 7020932
[1-(3-chloroquinoxalin-2-yl)pyrrolidin-3-yl]methanol
CID 71650041
3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate
CID 24784011

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol (CID 97169710) is [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol is OC[C@@H]1CCN(c2nsc3ccccc23)C1.
What is the InChIKey of [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol?
The InChIKey is MRJCGJRAHJBRRY-SECBINFHSA-N. The full InChI is InChI=1S/C12H14N2OS/c15-8-9-5-6-14(7-9)12-10-3-1-2-4-11(10)16-13-12/h1-4,9,15H,5-8H2/t9-/m1/s1.
What are the key properties of [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol?
[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol has a molecular weight of 234.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 97169710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).