N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide

C15H21NO3 — CID 10945271

IUPACN-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESC[C@@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-11(13-8-6-5-7-9-13)16(17)10-14-12(2)18-15(3,4)19-14/h5-12,14H,1-4H3/b16-10-/t11-,12+,14+/m1/s1
InChIKeyCEGWSBZEJWGZAT-QDUGVGQWSA-N
MW263.34 g/mol
LogP2.87
Rot. Bonds3

About N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide

N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 10945271) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID10945271
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC NameN-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESC[C@@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-11(13-8-6-5-7-9-13)16(17)10-14-12(2)18-15(3,4)19-14/h5-12,14H,1-4H3/b16-10-/t11-,12+,14+/m1/s1
InChIKeyCEGWSBZEJWGZAT-QDUGVGQWSA-N
XLogP2.87
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 10945271) is N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide is C[C@@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])[C@H](C)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is CEGWSBZEJWGZAT-QDUGVGQWSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(13-8-6-5-7-9-13)16(17)10-14-12(2)18-15(3,4)19-14/h5-12,14H,1-4H3/b16-10-/t11-,12+,14+/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 263.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 10945271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).