[(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'}

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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).