[(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate

C12H11NO4 — CID 11207036

IUPAC[(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate
SMILESN#C[C@@H]1OC(c2ccccc2)O[C@@H]1COC=O
InChIInChI=1S/C12H11NO4/c13-6-10-11(7-15-8-14)17-12(16-10)9-4-2-1-3-5-9/h1-5,8,10-12H,7H2/t10-,11+,12?/m0/s1
InChIKeyFYPXLPNZCPINMH-WIKAKEFZSA-N
MW233.22 g/mol
LogP1.17
Rot. Bonds4

About [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate

[(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate (PubChem CID 11207036) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate.

Molecular Properties

Compound Name[(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate
PubChem CID11207036
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name[(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate
SMILESN#C[C@@H]1OC(c2ccccc2)O[C@@H]1COC=O
InChIInChI=1S/C12H11NO4/c13-6-10-11(7-15-8-14)17-12(16-10)9-4-2-1-3-5-9/h1-5,8,10-12H,7H2/t10-,11+,12?/m0/s1
InChIKeyFYPXLPNZCPINMH-WIKAKEFZSA-N
XLogP1.17
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate?
The IUPAC name of [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate (CID 11207036) is [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate.
What is the SMILES notation for [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate?
The canonical SMILES for [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate is N#C[C@@H]1OC(c2ccccc2)O[C@@H]1COC=O.
What is the InChIKey of [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate?
The InChIKey is FYPXLPNZCPINMH-WIKAKEFZSA-N. The full InChI is InChI=1S/C12H11NO4/c13-6-10-11(7-15-8-14)17-12(16-10)9-4-2-1-3-5-9/h1-5,8,10-12H,7H2/t10-,11+,12?/m0/s1.
What are the key properties of [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate?
[(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate has a molecular weight of 233.22 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-cyano-2-phenyl-1,3-dioxolan-4-yl]methyl formate is sourced from PubChem (CID 11207036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).