(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride

C12H19Cl2N3O2 — CID 23658572

IUPAC(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1
InChIInChI=1S/C12H17N3O2.2ClH/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9;;/h3-6,10-11,16H,1-2,7-8,13H2;2*1H/t10-,11+;;/m1../s1
InChIKeyDKVBXOUFRJLCSD-OXPNAJOUSA-N
MW308.21 g/mol
LogP0.91
Rot. Bonds3

About (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride

(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride (PubChem CID 23658572) has the molecular formula C12H19Cl2N3O2 and a molecular weight of 308.21 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
PubChem CID23658572
Molecular FormulaC12H19Cl2N3O2
Molecular Weight308.21 g/mol
Exact Mass307.09
IUPAC Name(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1
InChIInChI=1S/C12H17N3O2.2ClH/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9;;/h3-6,10-11,16H,1-2,7-8,13H2;2*1H/t10-,11+;;/m1../s1
InChIKeyDKVBXOUFRJLCSD-OXPNAJOUSA-N
XLogP0.91
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride (CID 23658572) is (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride is Cl.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1.
What is the InChIKey of (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is DKVBXOUFRJLCSD-OXPNAJOUSA-N. The full InChI is InChI=1S/C12H17N3O2.2ClH/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9;;/h3-6,10-11,16H,1-2,7-8,13H2;2*1H/t10-,11+;;/m1../s1.
What are the key properties of (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride?
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 308.21 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 23658572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).