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

C17H23NO4 — CID 24805376

IUPACN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide
SMILESC=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C17H23NO4/c1-4-8-14(16-15(12-19)21-17(2,3)22-16)18(20)11-13-9-6-5-7-10-13/h4-7,9-11,14-16,19H,1,8,12H2,2-3H3/b18-11-/t14-,15+,16-/m0/s1
InChIKeySVTOVPARFGNHSC-RYAKIJTLSA-N
MW305.37 g/mol
LogP2.07
Rot. Bonds6

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

N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide (PubChem CID 24805376) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide
PubChem CID24805376
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC NameN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide
SMILESC=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C17H23NO4/c1-4-8-14(16-15(12-19)21-17(2,3)22-16)18(20)11-13-9-6-5-7-10-13/h4-7,9-11,14-16,19H,1,8,12H2,2-3H3/b18-11-/t14-,15+,16-/m0/s1
InChIKeySVTOVPARFGNHSC-RYAKIJTLSA-N
XLogP2.07
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]but-3-enyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide (CID 24805376) is N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide is C=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]but-3-enyl]-1-phenylmethanimine oxide?
The InChIKey is SVTOVPARFGNHSC-RYAKIJTLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-8-14(16-15(12-19)21-17(2,3)22-16)18(20)11-13-9-6-5-7-10-13/h4-7,9-11,14-16,19H,1,8,12H2,2-3H3/b18-11-/t14-,15+,16-/m0/s1.
What are the key properties of N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide?
N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide has a molecular weight of 305.37 g/mol, XLogP of 2.07, 6 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]but-3-enyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 24805376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).