(2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one

C11H13N3O3 — CID 101157836

IUPAC(2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)[C@@H](N=[N+]=[N-])[C@H](C)O)cc1
InChIInChI=1S/C11H13N3O3/c1-7(15)10(13-14-12)11(16)8-3-5-9(17-2)6-4-8/h3-7,10,15H,1-2H3/t7-,10-/m0/s1
InChIKeyTUEJEHPQIYRKRM-XVKPBYJWSA-N
MW235.24 g/mol
LogP1.94
Rot. Bonds5

About (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one

(2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one (PubChem CID 101157836) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one
PubChem CID101157836
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name(2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)[C@@H](N=[N+]=[N-])[C@H](C)O)cc1
InChIInChI=1S/C11H13N3O3/c1-7(15)10(13-14-12)11(16)8-3-5-9(17-2)6-4-8/h3-7,10,15H,1-2H3/t7-,10-/m0/s1
InChIKeyTUEJEHPQIYRKRM-XVKPBYJWSA-N
XLogP1.94
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.94
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

(2S,3R)-2-azido-3-hydroxy-1-phenylbutan-1-one
CID 10262355
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
2-azido-1-(4-methylphenyl)propan-1-one
CID 11458162
2-azido-2-(4-methoxyphenyl)acetic acid
CID 122606952
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
1-(1-azidoethyl)-4-methoxybenzene
CID 13330258
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
(2R)-2-hydroxy-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-one
CID 11424975

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one (CID 101157836) is (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one is COc1ccc(C(=O)[C@@H](N=[N+]=[N-])[C@H](C)O)cc1.
What is the InChIKey of (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is TUEJEHPQIYRKRM-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7(15)10(13-14-12)11(16)8-3-5-9(17-2)6-4-8/h3-7,10,15H,1-2H3/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one?
(2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 235.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 101157836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).