(3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium

C12H15NO2 — CID 11333200

IUPAC(3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium
SMILES[O-][N+]1=CCC[C@H](OCc2ccccc2)C1
InChIInChI=1S/C12H15NO2/c14-13-8-4-7-12(9-13)15-10-11-5-2-1-3-6-11/h1-3,5-6,8,12H,4,7,9-10H2/t12-/m0/s1
InChIKeyPGNXOJSCITVCPJ-LBPRGKRZSA-N
MW205.26 g/mol
LogP1.95
Rot. Bonds3

About (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium

(3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 11333200) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name(3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID11333200
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium
SMILES[O-][N+]1=CCC[C@H](OCc2ccccc2)C1
InChIInChI=1S/C12H15NO2/c14-13-8-4-7-12(9-13)15-10-11-5-2-1-3-6-11/h1-3,5-6,8,12H,4,7,9-10H2/t12-/m0/s1
InChIKeyPGNXOJSCITVCPJ-LBPRGKRZSA-N
XLogP1.95
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium (CID 11333200) is (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium is [O-][N+]1=CCC[C@H](OCc2ccccc2)C1.
What is the InChIKey of (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is PGNXOJSCITVCPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO2/c14-13-8-4-7-12(9-13)15-10-11-5-2-1-3-6-11/h1-3,5-6,8,12H,4,7,9-10H2/t12-/m0/s1.
What are the key properties of (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium?
(3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 205.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 11333200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).