(3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one

C8H9N3O3 — CID 102234725

IUPAC(3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one
SMILESCC(=O)[C@@H](N=[N+]=[N-])[C@H](O)c1ccco1
InChIInChI=1S/C8H9N3O3/c1-5(12)7(10-11-9)8(13)6-3-2-4-14-6/h2-4,7-8,13H,1H3/t7-,8-/m1/s1
InChIKeyWWOIDHPSFRTQNE-HTQZYQBOSA-N
MW195.18 g/mol
LogP1.58
Rot. Bonds4

About (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one

(3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one (PubChem CID 102234725) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one
PubChem CID102234725
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name(3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one
SMILESCC(=O)[C@@H](N=[N+]=[N-])[C@H](O)c1ccco1
InChIInChI=1S/C8H9N3O3/c1-5(12)7(10-11-9)8(13)6-3-2-4-14-6/h2-4,7-8,13H,1H3/t7-,8-/m1/s1
InChIKeyWWOIDHPSFRTQNE-HTQZYQBOSA-N
XLogP1.58
TPSA99.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(S)-azido(furan-2-yl)methanol
CID 135057123
4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one
CID 14223499
3-(furan-2-yl)pentane-2,4-dione
CID 12548240
1,3-bis(furan-2-yl)propane-1,2,3-triol
CID 70525722
1-(furan-2-yl)-2-methylbutane-1,3-diol
CID 72990739
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
4-chloro-4-(furan-2-yl)butan-2-one
CID 70536237
(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol
CID 44604534
(1R,2S)-1-azido-3-[tert-butyl(dimethyl)silyl]oxy-1-(furan-2-yl)propan-2-ol
CID 10979398
N-(1-azidoethyl)furan-2-amine
CID 175019842
(2R,3R)-3-(furan-2-yl)-3-hydroxy-2-phenylpropanoic acid
CID 3088964
(1R,2R)-1-(furan-2-yl)-2-methylpropane-1,3-diol
CID 11957999

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one?
The IUPAC name of (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one (CID 102234725) is (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one.
What is the SMILES notation for (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one?
The canonical SMILES for (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one is CC(=O)[C@@H](N=[N+]=[N-])[C@H](O)c1ccco1.
What is the InChIKey of (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one?
The InChIKey is WWOIDHPSFRTQNE-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-5(12)7(10-11-9)8(13)6-3-2-4-14-6/h2-4,7-8,13H,1H3/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one?
(3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one has a molecular weight of 195.18 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one is sourced from PubChem (CID 102234725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).