[(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone

C13H17N3O2S — CID 89299886

IUPAC[(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone
SMILESN[C@]1(C(=O)N2CCCC2)SC1[C@H](O)c1ccncc1
InChIInChI=1S/C13H17N3O2S/c14-13(12(18)16-7-1-2-8-16)11(19-13)10(17)9-3-5-15-6-4-9/h3-6,10-11,17H,1-2,7-8,14H2/t10-,11?,13+/m1/s1
InChIKeyWPOFWIHHINXDAO-XEEJXUNPSA-N
MW279.37 g/mol
LogP0.51
Rot. Bonds3

About [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone

[(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 89299886) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID89299886
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name[(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone
SMILESN[C@]1(C(=O)N2CCCC2)SC1[C@H](O)c1ccncc1
InChIInChI=1S/C13H17N3O2S/c14-13(12(18)16-7-1-2-8-16)11(19-13)10(17)9-3-5-15-6-4-9/h3-6,10-11,17H,1-2,7-8,14H2/t10-,11?,13+/m1/s1
InChIKeyWPOFWIHHINXDAO-XEEJXUNPSA-N
XLogP0.51
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one
CID 143270082
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane;sulfane
CID 158733904
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid
CID 160911365
1,3-dipyridin-4-yl-1,3-dipyrrolidin-1-ylpropan-2-one
CID 170562474
(S)-cyclohexyl(pyridin-4-yl)methanol
CID 166771545
(2R)-2-piperidin-1-yl-2-pyridin-4-ylacetic acid
CID 95359616
(1-aminocyclopropyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 65465058
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913
pyrazine;pyrrolidine-1-carboxamide
CID 68904578
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
N-[(2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 70894299
4-(cyclopropanecarbonyl)-N-[(1S)-1-pyridin-4-ylethyl]-1,4-diazepane-1-carboxamide
CID 99596800

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone (CID 89299886) is [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone is N[C@]1(C(=O)N2CCCC2)SC1[C@H](O)c1ccncc1.
What is the InChIKey of [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WPOFWIHHINXDAO-XEEJXUNPSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-13(12(18)16-7-1-2-8-16)11(19-13)10(17)9-3-5-15-6-4-9/h3-6,10-11,17H,1-2,7-8,14H2/t10-,11?,13+/m1/s1.
What are the key properties of [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone?
[(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 279.37 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-[(R)-hydroxy(pyridin-4-yl)methyl]thiiran-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 89299886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).