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

C12H15F2N3O2 — CID 11508429

IUPAC(2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one
SMILESN[C@@H](C(=O)N1CCC(F)(F)C1)[C@@H](O)c1ccncc1
InChIInChI=1S/C12H15F2N3O2/c13-12(14)3-6-17(7-12)11(19)9(15)10(18)8-1-4-16-5-2-8/h1-2,4-5,9-10,18H,3,6-7,15H2/t9-,10+/m1/s1
InChIKeyMQGUUIZJAPIMKD-ZJUUUORDSA-N
MW271.27 g/mol
LogP0.31
Rot. Bonds3

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

(2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one (PubChem CID 11508429) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one
PubChem CID11508429
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one
SMILESN[C@@H](C(=O)N1CCC(F)(F)C1)[C@@H](O)c1ccncc1
InChIInChI=1S/C12H15F2N3O2/c13-12(14)3-6-17(7-12)11(19)9(15)10(18)8-1-4-16-5-2-8/h1-2,4-5,9-10,18H,3,6-7,15H2/t9-,10+/m1/s1
InChIKeyMQGUUIZJAPIMKD-ZJUUUORDSA-N
XLogP0.31
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.31
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-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The IUPAC name of (2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one (CID 11508429) is (2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for (2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for (2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one is N[C@@H](C(=O)N1CCC(F)(F)C1)[C@@H](O)c1ccncc1.
What is the InChIKey of (2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The InChIKey is MQGUUIZJAPIMKD-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c13-12(14)3-6-17(7-12)11(19)9(15)10(18)8-1-4-16-5-2-8/h1-2,4-5,9-10,18H,3,6-7,15H2/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one?
(2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one has a molecular weight of 271.27 g/mol, XLogP of 0.31, 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-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 11508429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).