[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

C16H18N2O2S — CID 134697794

IUPAC[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)s1
InChIInChI=1S/C16H18N2O2S/c1-11-5-6-15(21-11)16(20)18-9-12(14(19)10-18)8-13-4-2-3-7-17-13/h2-7,12,14,19H,8-10H2,1H3/t12-,14-/m1/s1
InChIKeyXYLPOPLEDPXDMM-TZMCWYRMSA-N
MW302.40 g/mol
LogP2.13
Rot. Bonds3

About [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 134697794) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID134697794
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)s1
InChIInChI=1S/C16H18N2O2S/c1-11-5-6-15(21-11)16(20)18-9-12(14(19)10-18)8-13-4-2-3-7-17-13/h2-7,12,14,19H,8-10H2,1H3/t12-,14-/m1/s1
InChIKeyXYLPOPLEDPXDMM-TZMCWYRMSA-N
XLogP2.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135103697
3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134696964
(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707001
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 134702629
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 155912601
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 134703358
2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709766
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700251
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 134701603
1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134703010
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 97423254
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155503769

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 134697794) is [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)s1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is XYLPOPLEDPXDMM-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-5-6-15(21-11)16(20)18-9-12(14(19)10-18)8-13-4-2-3-7-17-13/h2-7,12,14,19H,8-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 302.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 134697794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).