(2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal

C12H17N3O3 — CID 88575477

IUPAC(2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal
SMILESN[C@](C=O)([C@@H](O)c1ccncc1)N1CCC(O)C1
InChIInChI=1S/C12H17N3O3/c13-12(8-16,15-6-3-10(17)7-15)11(18)9-1-4-14-5-2-9/h1-2,4-5,8,10-11,17-18H,3,6-7,13H2/t10?,11-,12-/m0/s1
InChIKeyUTRFXTMMANFKHM-RAMGSTBQSA-N
MW251.29 g/mol
LogP-0.96
Rot. Bonds4

About (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal

(2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal (PubChem CID 88575477) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal
PubChem CID88575477
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal
SMILESN[C@](C=O)([C@@H](O)c1ccncc1)N1CCC(O)C1
InChIInChI=1S/C12H17N3O3/c13-12(8-16,15-6-3-10(17)7-15)11(18)9-1-4-14-5-2-9/h1-2,4-5,8,10-11,17-18H,3,6-7,13H2/t10?,11-,12-/m0/s1
InChIKeyUTRFXTMMANFKHM-RAMGSTBQSA-N
XLogP-0.96
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride
CID 169431320
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate
CID 132541644
2-amino-2-methyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one
CID 110460967
1-(4-methylpiperidin-1-yl)-2-piperazin-1-yl-2-pyridin-4-ylethanone
CID 83980030
4-piperidin-4-yl-1-pyridin-4-ylbutan-1-ol
CID 69293127
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
2,2-difluoro-3-hydroxy-3-pyridin-4-ylpropanehydrazide
CID 14976002
1-pyridin-4-ylprop-2-en-1-amine
CID 55293732
2-cyclohexyl-1-pyridin-4-ylethanol
CID 62606485
2-(1-methylpyrrolidin-3-yl)-2-pyridin-4-ylacetic acid
CID 83822398

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal?
The IUPAC name of (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal (CID 88575477) is (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal.
What is the SMILES notation for (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal?
The canonical SMILES for (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal is N[C@](C=O)([C@@H](O)c1ccncc1)N1CCC(O)C1.
What is the InChIKey of (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal?
The InChIKey is UTRFXTMMANFKHM-RAMGSTBQSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-12(8-16,15-6-3-10(17)7-15)11(18)9-1-4-14-5-2-9/h1-2,4-5,8,10-11,17-18H,3,6-7,13H2/t10?,11-,12-/m0/s1.
What are the key properties of (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal?
(2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal has a molecular weight of 251.29 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal is sourced from PubChem (CID 88575477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).