N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide

C16H23NO4 — CID 135013069

IUPACN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide
SMILESCC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C16H23NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h5-10,13-15,18H,4,11H2,1-3H3/b17-10-/t13-,14+,15-/m0/s1
InChIKeyPAKHMFSIUXLHQX-XYFFTFBHSA-N
MW293.36 g/mol
LogP1.91
Rot. Bonds5

About N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide

N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide (PubChem CID 135013069) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide
PubChem CID135013069
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC NameN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide
SMILESCC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C16H23NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h5-10,13-15,18H,4,11H2,1-3H3/b17-10-/t13-,14+,15-/m0/s1
InChIKeyPAKHMFSIUXLHQX-XYFFTFBHSA-N
XLogP1.91
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide (CID 135013069) is N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide is CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide?
The InChIKey is PAKHMFSIUXLHQX-XYFFTFBHSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h5-10,13-15,18H,4,11H2,1-3H3/b17-10-/t13-,14+,15-/m0/s1.
What are the key properties of N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide?
N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide has a molecular weight of 293.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 135013069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).