ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate

C11H17NO6 — CID 100997213

IUPACethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate
SMILESC=C[C@H]1OCO[C@H]1[C@H](CC(=O)OCC)C[N+](=O)[O-]
InChIInChI=1S/C11H17NO6/c1-3-9-11(18-7-17-9)8(6-12(14)15)5-10(13)16-4-2/h3,8-9,11H,1,4-7H2,2H3/t8-,9-,11+/m1/s1
InChIKeyLZCZVMCVNJTKHU-KKZNHRDASA-N
MW259.26 g/mol
LogP0.76
Rot. Bonds7

About ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate

ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate (PubChem CID 100997213) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate
PubChem CID100997213
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Nameethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate
SMILESC=C[C@H]1OCO[C@H]1[C@H](CC(=O)OCC)C[N+](=O)[O-]
InChIInChI=1S/C11H17NO6/c1-3-9-11(18-7-17-9)8(6-12(14)15)5-10(13)16-4-2/h3,8-9,11H,1,4-7H2,2H3/t8-,9-,11+/m1/s1
InChIKeyLZCZVMCVNJTKHU-KKZNHRDASA-N
XLogP0.76
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate?
The IUPAC name of ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate (CID 100997213) is ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate.
What is the SMILES notation for ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate?
The canonical SMILES for ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate is C=C[C@H]1OCO[C@H]1[C@H](CC(=O)OCC)C[N+](=O)[O-].
What is the InChIKey of ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate?
The InChIKey is LZCZVMCVNJTKHU-KKZNHRDASA-N. The full InChI is InChI=1S/C11H17NO6/c1-3-9-11(18-7-17-9)8(6-12(14)15)5-10(13)16-4-2/h3,8-9,11H,1,4-7H2,2H3/t8-,9-,11+/m1/s1.
What are the key properties of ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate?
ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate has a molecular weight of 259.26 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate is sourced from PubChem (CID 100997213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).