(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium

C18H19NO3 — CID 11208717

IUPAC(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
SMILES[O-][N+]1=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C18H19NO3/c20-19-11-17(21-13-15-7-3-1-4-8-15)18(12-19)22-14-16-9-5-2-6-10-16/h1-11,17-18H,12-14H2/t17-,18-/m0/s1
InChIKeyJEMFJYKLXPTMFU-ROUUACIJSA-N
MW297.35 g/mol
LogP2.75
Rot. Bonds6

About (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium

(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 11208717) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID11208717
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
SMILES[O-][N+]1=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C18H19NO3/c20-19-11-17(21-13-15-7-3-1-4-8-15)18(12-19)22-14-16-9-5-2-6-10-16/h1-11,17-18H,12-14H2/t17-,18-/m0/s1
InChIKeyJEMFJYKLXPTMFU-ROUUACIJSA-N
XLogP2.75
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium (CID 11208717) is (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium is [O-][N+]1=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1.
What is the InChIKey of (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is JEMFJYKLXPTMFU-ROUUACIJSA-N. The full InChI is InChI=1S/C18H19NO3/c20-19-11-17(21-13-15-7-3-1-4-8-15)18(12-19)22-14-16-9-5-2-6-10-16/h1-11,17-18H,12-14H2/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium?
(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 297.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 11208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).