(2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one

C12H16FN3O2 — CID 24948612

IUPAC(2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one
SMILESN[C@@H](C(=O)N1CC[C@@H](F)C1)[C@@H](O)c1ccncc1
InChIInChI=1S/C12H16FN3O2/c13-9-3-6-16(7-9)12(18)10(14)11(17)8-1-4-15-5-2-8/h1-2,4-5,9-11,17H,3,6-7,14H2/t9-,10-,11+/m1/s1
InChIKeyFINPRTYXCDSBEF-MXWKQRLJSA-N
MW253.28 g/mol
LogP0.01
Rot. Bonds3

About (2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one

(2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one (PubChem CID 24948612) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is (2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one
PubChem CID24948612
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name(2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one
SMILESN[C@@H](C(=O)N1CC[C@@H](F)C1)[C@@H](O)c1ccncc1
InChIInChI=1S/C12H16FN3O2/c13-9-3-6-16(7-9)12(18)10(14)11(17)8-1-4-15-5-2-8/h1-2,4-5,9-11,17H,3,6-7,14H2/t9-,10-,11+/m1/s1
InChIKeyFINPRTYXCDSBEF-MXWKQRLJSA-N
XLogP0.01
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.01
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-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The IUPAC name of (2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one (CID 24948612) is (2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for (2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for (2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one is N[C@@H](C(=O)N1CC[C@@H](F)C1)[C@@H](O)c1ccncc1.
What is the InChIKey of (2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The InChIKey is FINPRTYXCDSBEF-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-9-3-6-16(7-9)12(18)10(14)11(17)8-1-4-15-5-2-8/h1-2,4-5,9-11,17H,3,6-7,14H2/t9-,10-,11+/m1/s1.
What are the key properties of (2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one?
(2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one has a molecular weight of 253.28 g/mol, XLogP of 0.01, 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-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 24948612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).