(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one

C14H13NO5 — CID 15953689

IUPAC(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one
SMILESO=C(c1ccco1)[C@@H](O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13NO5/c16-13(14(17)12-7-4-8-20-12)11(9-15(18)19)10-5-2-1-3-6-10/h1-8,11,13,16H,9H2/t11-,13+/m1/s1
InChIKeyHVWKJJXFNIZKOT-YPMHNXCESA-N
MW275.26 g/mol
LogP1.88
Rot. Bonds6

About (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one

(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one (PubChem CID 15953689) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one
PubChem CID15953689
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one
SMILESO=C(c1ccco1)[C@@H](O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13NO5/c16-13(14(17)12-7-4-8-20-12)11(9-15(18)19)10-5-2-1-3-6-10/h1-8,11,13,16H,9H2/t11-,13+/m1/s1
InChIKeyHVWKJJXFNIZKOT-YPMHNXCESA-N
XLogP1.88
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452
(2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one
CID 102147144
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
CID 102314373
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
(3S)-4-nitro-1,3-diphenylbutan-2-one
CID 163572422
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
(2R,3R,4R,5R)-1-(furan-2-yl)-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175779096

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one?
The IUPAC name of (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one (CID 15953689) is (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one.
What is the SMILES notation for (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one?
The canonical SMILES for (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one is O=C(c1ccco1)[C@@H](O)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one?
The InChIKey is HVWKJJXFNIZKOT-YPMHNXCESA-N. The full InChI is InChI=1S/C14H13NO5/c16-13(14(17)12-7-4-8-20-12)11(9-15(18)19)10-5-2-1-3-6-10/h1-8,11,13,16H,9H2/t11-,13+/m1/s1.
What are the key properties of (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one?
(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one has a molecular weight of 275.26 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one is sourced from PubChem (CID 15953689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).