(3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol

C15H18N2OS — CID 134714421

IUPAC(3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccsc2)C[C@H]1Cc1ccccn1
InChIInChI=1S/C15H18N2OS/c18-15-10-17(8-12-4-6-19-11-12)9-13(15)7-14-3-1-2-5-16-14/h1-6,11,13,15,18H,7-10H2/t13-,15-/m1/s1
InChIKeyZXQXWVHZHWPVHT-UKRRQHHQSA-N
MW274.39 g/mol
LogP2.18
Rot. Bonds4

About (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol

(3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol (PubChem CID 134714421) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
PubChem CID134714421
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name(3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccsc2)C[C@H]1Cc1ccccn1
InChIInChI=1S/C15H18N2OS/c18-15-10-17(8-12-4-6-19-11-12)9-13(15)7-14-3-1-2-5-16-14/h1-6,11,13,15,18H,7-10H2/t13-,15-/m1/s1
InChIKeyZXQXWVHZHWPVHT-UKRRQHHQSA-N
XLogP2.18
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699277
5-(pyridin-2-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829161
(3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699950
(3S,4R)-1-[(5-phenyl-2H-triazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 155501524
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134700446
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 134071686
(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97377083
N-(pyridin-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 53499414
1-ethyl-3-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110540631
(3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134706285
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155861808

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol (CID 134714421) is (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccsc2)C[C@H]1Cc1ccccn1.
What is the InChIKey of (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The InChIKey is ZXQXWVHZHWPVHT-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H18N2OS/c18-15-10-17(8-12-4-6-19-11-12)9-13(15)7-14-3-1-2-5-16-14/h1-6,11,13,15,18H,7-10H2/t13-,15-/m1/s1.
What are the key properties of (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol has a molecular weight of 274.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134714421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).