(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one

C11H19N3O5 — CID 160625319

IUPAC(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
SMILESCC(=O)C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C11H19N3O5/c1-6(15)4-7(16)9-10(8(17)5-13-14-12)19-11(2,3)18-9/h7-10,16-17H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyRHFMORHHGCFQBV-SGIHWFKDSA-N
MW273.29 g/mol
LogP0.52
Rot. Bonds6

About (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one

(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one (PubChem CID 160625319) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
PubChem CID160625319
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
SMILESCC(=O)C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C11H19N3O5/c1-6(15)4-7(16)9-10(8(17)5-13-14-12)19-11(2,3)18-9/h7-10,16-17H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyRHFMORHHGCFQBV-SGIHWFKDSA-N
XLogP0.52
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 129164140
ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 129164259
(1R)-2-azido-1-[(4R,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 10467822
(1R)-2-azido-1-[(4R,5R)-5-methanimidoyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 129164149
(3aR,5R,6S,6aR)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14135311
[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 4531301
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
CID 91009900
(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 118652031
N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide
CID 11418157
(4R)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-hydroxybutan-2-one
CID 101003937
[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
CID 118615098
3-(azidomethyl)-2,2-dimethyloxirane
CID 45120427

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The IUPAC name of (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one (CID 160625319) is (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one.
What is the SMILES notation for (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The canonical SMILES for (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one is CC(=O)C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CN=[N+]=[N-].
What is the InChIKey of (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The InChIKey is RHFMORHHGCFQBV-SGIHWFKDSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-6(15)4-7(16)9-10(8(17)5-13-14-12)19-11(2,3)18-9/h7-10,16-17H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one has a molecular weight of 273.29 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one is sourced from PubChem (CID 160625319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).