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

C16H21NO3 — CID 134997246

IUPACN-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide
SMILESC=CC[C@H]([C@H]1COC(C)(C)O1)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-8-14(15-12-19-16(2,3)20-15)17(18)11-13-9-6-5-7-10-13/h4-7,9-11,14-15H,1,8,12H2,2-3H3/b17-11-/t14-,15-/m1/s1
InChIKeyUGOBFQOUYFNYBU-FNBYNPPRSA-N
MW275.35 g/mol
LogP2.71
Rot. Bonds5

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

N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide (PubChem CID 134997246) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide
PubChem CID134997246
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide
SMILESC=CC[C@H]([C@H]1COC(C)(C)O1)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-8-14(15-12-19-16(2,3)20-15)17(18)11-13-9-6-5-7-10-13/h4-7,9-11,14-15H,1,8,12H2,2-3H3/b17-11-/t14-,15-/m1/s1
InChIKeyUGOBFQOUYFNYBU-FNBYNPPRSA-N
XLogP2.71
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide (CID 134997246) is N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide is C=CC[C@H]([C@H]1COC(C)(C)O1)/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide?
The InChIKey is UGOBFQOUYFNYBU-FNBYNPPRSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-8-14(15-12-19-16(2,3)20-15)17(18)11-13-9-6-5-7-10-13/h4-7,9-11,14-15H,1,8,12H2,2-3H3/b17-11-/t14-,15-/m1/s1.
What are the key properties of N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide?
N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide has a molecular weight of 275.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 134997246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).