N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide

C16H21NO3 — CID 12964007

IUPACN-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide
SMILES[O-]/[N+](=C\[C@H]1COC2(CCCCC2)O1)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c18-17(11-14-7-3-1-4-8-14)12-15-13-19-16(20-15)9-5-2-6-10-16/h1,3-4,7-8,12,15H,2,5-6,9-11,13H2/b17-12-/t15-/m0/s1
InChIKeyNLDSZKYXHQCKPU-ZKMNFCBKSA-N
MW275.35 g/mol
LogP2.84
Rot. Bonds3

About N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide

N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide (PubChem CID 12964007) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide
PubChem CID12964007
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide
SMILES[O-]/[N+](=C\[C@H]1COC2(CCCCC2)O1)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c18-17(11-14-7-3-1-4-8-14)12-15-13-19-16(20-15)9-5-2-6-10-16/h1,3-4,7-8,12,15H,2,5-6,9-11,13H2/b17-12-/t15-/m0/s1
InChIKeyNLDSZKYXHQCKPU-ZKMNFCBKSA-N
XLogP2.84
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide (CID 12964007) is N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide is [O-]/[N+](=C\[C@H]1COC2(CCCCC2)O1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide?
The InChIKey is NLDSZKYXHQCKPU-ZKMNFCBKSA-N. The full InChI is InChI=1S/C16H21NO3/c18-17(11-14-7-3-1-4-8-14)12-15-13-19-16(20-15)9-5-2-6-10-16/h1,3-4,7-8,12,15H,2,5-6,9-11,13H2/b17-12-/t15-/m0/s1.
What are the key properties of N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide?
N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide has a molecular weight of 275.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methanimine oxide is sourced from PubChem (CID 12964007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).