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

C12H15F2N3O2 — CID 11681705

IUPAC(2S,3R)-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+/m0/s1
InChIKeyMQGUUIZJAPIMKD-VHSXEESVSA-N
MW271.27 g/mol
LogP0.31
Rot. Bonds3

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

(2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one (PubChem CID 11681705) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one
PubChem CID11681705
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(2S,3R)-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+/m0/s1
InChIKeyMQGUUIZJAPIMKD-VHSXEESVSA-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

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

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Related Compounds

2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one, (2R,3S)-
CID 11535990
(2R,3S)-2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one
CID 11544052
(2r,3s)-2-Amino-3-hydroxy-3-(pyridin-4-yl)-propanoic acid
CID 57571275
2-(2,5-dimethylpyrrolidin-1-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)propanamide
CID 75431273
(2R,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one
CID 11508429
(2R,3S)-2-amino-1-(3-fluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one
CID 11681401
(2R,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one
CID 11688427
(2S,3R)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one
CID 11702595
alpha,alpha-Difluoro-beta-hydroxy-3-(4-pyridinyl)-propanoic acid, hydrazide
CID 14976002
2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one, (2R,3S)-dihydrochloride
CID 23658572
(2R,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxy-3-pyridin-4-ylpropan-1-one
CID 24948612
2,2-Difluoro-3-hydroxy-(3-pyridyl)propionyl Amide
CID 45039015

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The IUPAC name of (2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one (CID 11681705) is (2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for (2S,3R)-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 (2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one?
The InChIKey is MQGUUIZJAPIMKD-VHSXEESVSA-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+/m0/s1.
What are the key properties of (2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one?
(2S,3R)-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 (2S,3R)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-hydroxy-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 11681705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).