(3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one

C12H15FN2O5 — CID 88585238

IUPAC(3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one
SMILESCC(C)O[C@@H](c1ccncc1[N+](=O)[O-])[C@H](F)C(=O)CO
InChIInChI=1S/C12H15FN2O5/c1-7(2)20-12(11(13)10(17)6-16)8-3-4-14-5-9(8)15(18)19/h3-5,7,11-12,16H,6H2,1-2H3/t11-,12+/m1/s1
InChIKeyDGQXZWJCSKHOIS-NEPJUHHUSA-N
MW286.26 g/mol
LogP1.36
Rot. Bonds7

About (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one

(3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one (PubChem CID 88585238) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one
PubChem CID88585238
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name(3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one
SMILESCC(C)O[C@@H](c1ccncc1[N+](=O)[O-])[C@H](F)C(=O)CO
InChIInChI=1S/C12H15FN2O5/c1-7(2)20-12(11(13)10(17)6-16)8-3-4-14-5-9(8)15(18)19/h3-5,7,11-12,16H,6H2,1-2H3/t11-,12+/m1/s1
InChIKeyDGQXZWJCSKHOIS-NEPJUHHUSA-N
XLogP1.36
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one?
The IUPAC name of (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one (CID 88585238) is (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one.
What is the SMILES notation for (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one?
The canonical SMILES for (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one is CC(C)O[C@@H](c1ccncc1[N+](=O)[O-])[C@H](F)C(=O)CO.
What is the InChIKey of (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one?
The InChIKey is DGQXZWJCSKHOIS-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-7(2)20-12(11(13)10(17)6-16)8-3-4-14-5-9(8)15(18)19/h3-5,7,11-12,16H,6H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one?
(3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one has a molecular weight of 286.26 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-1-hydroxy-4-(3-nitro-4-pyridinyl)-4-propan-2-yloxybutan-2-one is sourced from PubChem (CID 88585238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).