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

C14H28N2O — CID 134894625

IUPAC(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine
SMILESCCC[C@@H](C)/C(CC)=N/N1CCC[C@H]1COC
InChIInChI=1S/C14H28N2O/c1-5-8-12(3)14(6-2)15-16-10-7-9-13(16)11-17-4/h12-13H,5-11H2,1-4H3/b15-14+/t12-,13+/m1/s1
InChIKeyXMYMIQCIBHIJEV-ASTIVABDSA-N
MW240.39 g/mol
LogP3.30
Rot. Bonds7

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

(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine (PubChem CID 134894625) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine.

Molecular Properties

Compound Name(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine
PubChem CID134894625
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine
SMILESCCC[C@@H](C)/C(CC)=N/N1CCC[C@H]1COC
InChIInChI=1S/C14H28N2O/c1-5-8-12(3)14(6-2)15-16-10-7-9-13(16)11-17-4/h12-13H,5-11H2,1-4H3/b15-14+/t12-,13+/m1/s1
InChIKeyXMYMIQCIBHIJEV-ASTIVABDSA-N
XLogP3.30
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine?
The IUPAC name of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine (CID 134894625) is (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine.
What is the SMILES notation for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine?
The canonical SMILES for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine is CCC[C@@H](C)/C(CC)=N/N1CCC[C@H]1COC.
What is the InChIKey of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine?
The InChIKey is XMYMIQCIBHIJEV-ASTIVABDSA-N. The full InChI is InChI=1S/C14H28N2O/c1-5-8-12(3)14(6-2)15-16-10-7-9-13(16)11-17-4/h12-13H,5-11H2,1-4H3/b15-14+/t12-,13+/m1/s1.
What are the key properties of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine?
(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine has a molecular weight of 240.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylheptan-3-imine is sourced from PubChem (CID 134894625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).