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

C16H19NO4 — CID 134851925

IUPACN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-1-phenylmethanimine oxide
SMILESC#C[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C16H19NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h1,5-10,13-15,18H,11H2,2-3H3/b17-10-/t13-,14+,15-/m0/s1
InChIKeyQFKLYULJXNKUQL-XYFFTFBHSA-N
MW289.33 g/mol
LogP1.13
Rot. Bonds4

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

N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-1-phenylmethanimine oxide (PubChem CID 134851925) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-1-phenylmethanimine oxide
PubChem CID134851925
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC NameN-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-1-phenylmethanimine oxide
SMILESC#C[C@@H]([C@@H]1OC(C)(C)O[C@@H]1CO)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C16H19NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h1,5-10,13-15,18H,11H2,2-3H3/b17-10-/t13-,14+,15-/m0/s1
InChIKeyQFKLYULJXNKUQL-XYFFTFBHSA-N
XLogP1.13
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.13
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'}, {'alert_name': 'triple_bond', '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]prop-2-ynyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-1-phenylmethanimine oxide (CID 134851925) is N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-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-ynyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-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-ynyl]-1-phenylmethanimine oxide?
The InChIKey is QFKLYULJXNKUQL-XYFFTFBHSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-13(15-14(11-18)20-16(2,3)21-15)17(19)10-12-8-6-5-7-9-12/h1,5-10,13-15,18H,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-ynyl]-1-phenylmethanimine oxide?
N-[(1S)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]-1-phenylmethanimine oxide has a molecular weight of 289.33 g/mol, XLogP of 1.13, 4 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-ynyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 134851925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).