(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine

C12H22N2O3 — CID 177488855

IUPAC(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine
SMILESCOC[C@@H]1CCCN1/N=C1\CCOC(C)(C)O1
InChIInChI=1S/C12H22N2O3/c1-12(2)16-8-6-11(17-12)13-14-7-4-5-10(14)9-15-3/h10H,4-9H2,1-3H3/b13-11+/t10-/m0/s1
InChIKeyXPJJQPUWCJRWGM-GYXQTMOZSA-N
MW242.32 g/mol
LogP1.58
Rot. Bonds3

About (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine

(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine (PubChem CID 177488855) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine
PubChem CID177488855
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine
SMILESCOC[C@@H]1CCCN1/N=C1\CCOC(C)(C)O1
InChIInChI=1S/C12H22N2O3/c1-12(2)16-8-6-11(17-12)13-14-7-4-5-10(14)9-15-3/h10H,4-9H2,1-3H3/b13-11+/t10-/m0/s1
InChIKeyXPJJQPUWCJRWGM-GYXQTMOZSA-N
XLogP1.58
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine?
The IUPAC name of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine (CID 177488855) is (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine.
What is the SMILES notation for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine?
The canonical SMILES for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine is COC[C@@H]1CCCN1/N=C1\CCOC(C)(C)O1.
What is the InChIKey of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine?
The InChIKey is XPJJQPUWCJRWGM-GYXQTMOZSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2)16-8-6-11(17-12)13-14-7-4-5-10(14)9-15-3/h10H,4-9H2,1-3H3/b13-11+/t10-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine?
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine has a molecular weight of 242.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine is sourced from PubChem (CID 177488855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).