(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol

C13H17NOS — CID 79221764

IUPAC(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CCN(CC2CSc3ccccc32)C1
InChIInChI=1S/C13H17NOS/c15-11-5-6-14(8-11)7-10-9-16-13-4-2-1-3-12(10)13/h1-4,10-11,15H,5-9H2/t10?,11-/m1/s1
InChIKeyYNRAUNXMFKSLNZ-RRKGBCIJSA-N
MW235.35 g/mol
LogP1.94
Rot. Bonds2

About (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol

(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol (PubChem CID 79221764) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
PubChem CID79221764
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CCN(CC2CSc3ccccc32)C1
InChIInChI=1S/C13H17NOS/c15-11-5-6-14(8-11)7-10-9-16-13-4-2-1-3-12(10)13/h1-4,10-11,15H,5-9H2/t10?,11-/m1/s1
InChIKeyYNRAUNXMFKSLNZ-RRKGBCIJSA-N
XLogP1.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 28849398
(3S)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 64114721
3-(2,3-Dihydro-1-benzothiophen-3-ylmethylamino)-1,1,1-trifluoropropan-2-ol
CID 105644759
3-(2,3-Dihydro-1-benzothiophen-3-ylmethylamino)-1,1-difluoropropan-2-ol
CID 105645144
2-[2,2-Difluoroethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]ethanol
CID 107484825
2-[2,3-Dihydro-1-benzothiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]ethanol
CID 107484844
2-[2,3-Dihydro-1-benzothiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]ethanol
CID 107484845
2-[2,2-Difluoroethyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]ethanol
CID 113964970
(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol
CID 131902886
2,3-dihydro-1-benzothiophen-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 72120546
1-Ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol
CID 20290981
(3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol
CID 54391505

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol (CID 79221764) is (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CCN(CC2CSc3ccccc32)C1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol?
The InChIKey is YNRAUNXMFKSLNZ-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H17NOS/c15-11-5-6-14(8-11)7-10-9-16-13-4-2-1-3-12(10)13/h1-4,10-11,15H,5-9H2/t10?,11-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol?
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol has a molecular weight of 235.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 79221764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).