1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide

C15H21NO4 — CID 134924671

IUPAC1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
SMILESC/[N+]([O-])=C/[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2)19-13(9-16(3)17)14(20-15)11-18-10-12-7-5-4-6-8-12/h4-9,13-14H,10-11H2,1-3H3/b16-9-/t13-,14-/m0/s1
InChIKeyJMJYHHOMXXQAAK-BXLLULHASA-N
MW279.34 g/mol
LogP1.93
Rot. Bonds5

About 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide

1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide (PubChem CID 134924671) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
PubChem CID134924671
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
SMILESC/[N+]([O-])=C/[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2)19-13(9-16(3)17)14(20-15)11-18-10-12-7-5-4-6-8-12/h4-9,13-14H,10-11H2,1-3H3/b16-9-/t13-,14-/m0/s1
InChIKeyJMJYHHOMXXQAAK-BXLLULHASA-N
XLogP1.93
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
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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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-[2-[(E)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 9556094
[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758404
[(2S,3S,6R)-3-acetyloxy-6-[2-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758484
Mveveebnmblbjg-pmacekpbsa-
CID 10860732
5-(Phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
CID 69091741
benzyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboximidate
CID 375641
(Z,2R,3R)-N-methoxy-2,4-dimethyl-3-phenylmethoxypentan-1-imine
CID 6518409
[(2R,3S,6R)-3-acetyloxy-6-[2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636775
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
CID 9998318
(NE)-N-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylidene]hydroxylamine
CID 10912415
(NE)-N-[(2S)-2-phenylmethoxypropylidene]hydroxylamine
CID 11052224
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The IUPAC name of 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide (CID 134924671) is 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide.
What is the SMILES notation for 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The canonical SMILES for 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide is C/[N+]([O-])=C/[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1.
What is the InChIKey of 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The InChIKey is JMJYHHOMXXQAAK-BXLLULHASA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)19-13(9-16(3)17)14(20-15)11-18-10-12-7-5-4-6-8-12/h4-9,13-14H,10-11H2,1-3H3/b16-9-/t13-,14-/m0/s1.
What are the key properties of 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide has a molecular weight of 279.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide is sourced from PubChem (CID 134924671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).