ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

C13H21N3O7 — CID 129164140

IUPACethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCCOC(=O)C(=O)C[C@H](O)[C@H]1OC(C)(C)OC1[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C13H21N3O7/c1-4-21-12(20)8(18)5-7(17)10-11(9(19)6-15-16-14)23-13(2,3)22-10/h7,9-11,17,19H,4-6H2,1-3H3/t7-,9+,10+,11?/m0/s1
InChIKeyZKJPJHLTGZVOKJ-NCVFYZNSSA-N
MW331.33 g/mol
LogP0.06
Rot. Bonds8

About ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (PubChem CID 129164140) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
PubChem CID129164140
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nameethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCCOC(=O)C(=O)C[C@H](O)[C@H]1OC(C)(C)OC1[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C13H21N3O7/c1-4-21-12(20)8(18)5-7(17)10-11(9(19)6-15-16-14)23-13(2,3)22-10/h7,9-11,17,19H,4-6H2,1-3H3/t7-,9+,10+,11?/m0/s1
InChIKeyZKJPJHLTGZVOKJ-NCVFYZNSSA-N
XLogP0.06
TPSA151.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The IUPAC name of ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (CID 129164140) is ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.
What is the SMILES notation for ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The canonical SMILES for ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is CCOC(=O)C(=O)C[C@H](O)[C@H]1OC(C)(C)OC1[C@H](O)CN=[N+]=[N-].
What is the InChIKey of ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The InChIKey is ZKJPJHLTGZVOKJ-NCVFYZNSSA-N. The full InChI is InChI=1S/C13H21N3O7/c1-4-21-12(20)8(18)5-7(17)10-11(9(19)6-15-16-14)23-13(2,3)22-10/h7,9-11,17,19H,4-6H2,1-3H3/t7-,9+,10+,11?/m0/s1.
What are the key properties of ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate has a molecular weight of 331.33 g/mol, XLogP of 0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is sourced from PubChem (CID 129164140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).