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

C16H21NO4 — CID 134851924

IUPACN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide
SMILESC=C[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h4-10,13-15,18H,1,11H2,2-3H3/b17-10-/t13-,14+,15-/m0/s1
InChIKeyRAUDZKIIONSGSY-XYFFTFBHSA-N
MW291.35 g/mol
LogP1.68
Rot. Bonds5

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

N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide (PubChem CID 134851924) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide
PubChem CID134851924
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC NameN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide
SMILESC=C[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h4-10,13-15,18H,1,11H2,2-3H3/b17-10-/t13-,14+,15-/m0/s1
InChIKeyRAUDZKIIONSGSY-XYFFTFBHSA-N
XLogP1.68
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.68
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide (CID 134851924) is N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-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]prop-2-enyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide is C=C[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]prop-2-enyl]-1-phenylmethanimine oxide?
The InChIKey is RAUDZKIIONSGSY-XYFFTFBHSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h4-10,13-15,18H,1,11H2,2-3H3/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]prop-2-enyl]-1-phenylmethanimine oxide?
N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1-phenylmethanimine oxide has a molecular weight of 291.35 g/mol, XLogP of 1.68, 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]prop-2-enyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 134851924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).