1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone

C12H16N2O3 — CID 70283476

IUPAC1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone
SMILESCC(=O)c1cnc2c(c1)[C@H](N)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C12H16N2O3/c1-6(15)7-4-8-9(13)10(16)12(2,3)17-11(8)14-5-7/h4-5,9-10,16H,13H2,1-3H3/t9-,10+/m0/s1
InChIKeyMLRQELGFLOCAFX-VHSXEESVSA-N
MW236.27 g/mol
LogP0.82
Rot. Bonds1

About 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone

1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone (PubChem CID 70283476) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone
PubChem CID70283476
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone
SMILESCC(=O)c1cnc2c(c1)[C@H](N)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C12H16N2O3/c1-6(15)7-4-8-9(13)10(16)12(2,3)17-11(8)14-5-7/h4-5,9-10,16H,13H2,1-3H3/t9-,10+/m0/s1
InChIKeyMLRQELGFLOCAFX-VHSXEESVSA-N
XLogP0.82
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone (CID 70283476) is 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone is CC(=O)c1cnc2c(c1)[C@H](N)[C@@H](O)C(C)(C)O2.
What is the InChIKey of 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone?
The InChIKey is MLRQELGFLOCAFX-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-6(15)7-4-8-9(13)10(16)12(2,3)17-11(8)14-5-7/h4-5,9-10,16H,13H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone?
1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone has a molecular weight of 236.27 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 70283476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).