(3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one

C22H26N2O2 — CID 11035503

IUPAC(3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-26-17-21-13-8-14-24(21)23-16-20(18-9-4-2-5-10-18)15-22(25)19-11-6-3-7-12-19/h2-7,9-12,16,20-21H,8,13-15,17H2,1H3/b23-16+/t20-,21-/m0/s1
InChIKeyKZIXHLDDZMMZFI-NPKALDHYSA-N
MW350.46 g/mol
LogP4.14
Rot. Bonds8

About (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one

(3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one (PubChem CID 11035503) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name(3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one
PubChem CID11035503
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-26-17-21-13-8-14-24(21)23-16-20(18-9-4-2-5-10-18)15-22(25)19-11-6-3-7-12-19/h2-7,9-12,16,20-21H,8,13-15,17H2,1H3/b23-16+/t20-,21-/m0/s1
InChIKeyKZIXHLDDZMMZFI-NPKALDHYSA-N
XLogP4.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
CID 11012950
methyl (3R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-phenylpentanoate
CID 13804175
methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate
CID 134877007
(2S)-3-(3,4-dihydropyrazol-2-yl)-1,2-diphenylpropan-1-one
CID 134951434
1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 177449830
(Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde
CID 142847929
(E)-2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-diphenylprop-2-en-1-one
CID 10065548
(2Z)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,2-diphenylethanone
CID 11034628
(3R,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one
CID 101997664
(4R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-4-phenylpentan-2-one
CID 177471212

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one?
The IUPAC name of (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one (CID 11035503) is (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one.
What is the SMILES notation for (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one?
The canonical SMILES for (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one is COC[C@@H]1CCCN1/N=C/[C@H](CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one?
The InChIKey is KZIXHLDDZMMZFI-NPKALDHYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-26-17-21-13-8-14-24(21)23-16-20(18-9-4-2-5-10-18)15-22(25)19-11-6-3-7-12-19/h2-7,9-12,16,20-21H,8,13-15,17H2,1H3/b23-16+/t20-,21-/m0/s1.
What are the key properties of (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one?
(3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one has a molecular weight of 350.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one is sourced from PubChem (CID 11035503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).