(4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one

C17H24N2O2 — CID 177471212

IUPAC(4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](CC(C)=O)c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-14(20)11-16(15-7-4-3-5-8-15)12-18-19-10-6-9-17(19)13-21-2/h3-5,7-8,12,16-17H,6,9-11,13H2,1-2H3/b18-12+/t16-,17-/m0/s1
InChIKeyZRVFEIYVIRONID-JXELUCIISA-N
MW288.39 g/mol
LogP2.85
Rot. Bonds7

About (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one

(4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one (PubChem CID 177471212) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one
PubChem CID177471212
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](CC(C)=O)c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-14(20)11-16(15-7-4-3-5-8-15)12-18-19-10-6-9-17(19)13-21-2/h3-5,7-8,12,16-17H,6,9-11,13H2,1-2H3/b18-12+/t16-,17-/m0/s1
InChIKeyZRVFEIYVIRONID-JXELUCIISA-N
XLogP2.85
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one?
The IUPAC name of (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one (CID 177471212) is (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one.
What is the SMILES notation for (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one?
The canonical SMILES for (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one is COC[C@@H]1CCCN1/N=C/[C@H](CC(C)=O)c1ccccc1.
What is the InChIKey of (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one?
The InChIKey is ZRVFEIYVIRONID-JXELUCIISA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14(20)11-16(15-7-4-3-5-8-15)12-18-19-10-6-9-17(19)13-21-2/h3-5,7-8,12,16-17H,6,9-11,13H2,1-2H3/b18-12+/t16-,17-/m0/s1.
What are the key properties of (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one?
(4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one is sourced from PubChem (CID 177471212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).