[(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate

C11H16N2O5 — CID 135798501

IUPAC[(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate
SMILESCC(=O)O[C@@H](C(=[N+]=[N-])C(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H16N2O5/c1-6(14)9(13-12)10(17-7(2)15)8-5-16-11(3,4)18-8/h8,10H,5H2,1-4H3/t8-,10-/m1/s1
InChIKeyFVAZDAGFVNYJKU-PSASIEDQSA-N
MW256.26 g/mol
LogP0.33
Rot. Bonds4

About [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate

[(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate (PubChem CID 135798501) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate.

Molecular Properties

Compound Name[(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate
PubChem CID135798501
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name[(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate
SMILESCC(=O)O[C@@H](C(=[N+]=[N-])C(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H16N2O5/c1-6(14)9(13-12)10(17-7(2)15)8-5-16-11(3,4)18-8/h8,10H,5H2,1-4H3/t8-,10-/m1/s1
InChIKeyFVAZDAGFVNYJKU-PSASIEDQSA-N
XLogP0.33
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate?
The IUPAC name of [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate (CID 135798501) is [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate.
What is the SMILES notation for [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate?
The canonical SMILES for [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate is CC(=O)O[C@@H](C(=[N+]=[N-])C(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate?
The InChIKey is FVAZDAGFVNYJKU-PSASIEDQSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-6(14)9(13-12)10(17-7(2)15)8-5-16-11(3,4)18-8/h8,10H,5H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate?
[(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate has a molecular weight of 256.26 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate is sourced from PubChem (CID 135798501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).