(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one

C19H26N2O3 — CID 11012950

IUPAC(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
SMILESCOC[C@@H]1CCCN1/N=C/[C@@H]1CCOC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C19H26N2O3/c1-23-14-17-8-5-10-21(17)20-13-16-9-11-24-19(22)18(16)12-15-6-3-2-4-7-15/h2-4,6-7,13,16-18H,5,8-12,14H2,1H3/b20-13+/t16-,17-,18-/m0/s1
InChIKeyRCGLAHHXXFZEDA-RQLMIGPGSA-N
MW330.43 g/mol
LogP2.51
Rot. Bonds6

About (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one

(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one (PubChem CID 11012950) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
PubChem CID11012950
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
SMILESCOC[C@@H]1CCCN1/N=C/[C@@H]1CCOC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C19H26N2O3/c1-23-14-17-8-5-10-21(17)20-13-16-9-11-24-19(22)18(16)12-15-6-3-2-4-7-15/h2-4,6-7,13,16-18H,5,8-12,14H2,1H3/b20-13+/t16-,17-,18-/m0/s1
InChIKeyRCGLAHHXXFZEDA-RQLMIGPGSA-N
XLogP2.51
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

((1R,3Z)-4,4,4-trifluoro-3-{[(2R)-2-(mthoxymethyl)pyrrolidin-1-yl]imino}-1-phenylbutyl)malonic acid dimethyl ester
CID 102379476
(3R,4E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1,3-diphenylbutan-1-one
CID 11035503
methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate
CID 11617027
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
diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 11476985
diethyl 2-[(1R,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177427458
diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177448925
dimethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177606108
dimethyl 2-[(1R,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177634637
(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one
CID 11014869
(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine
CID 15207823

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one?
The IUPAC name of (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one (CID 11012950) is (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one.
What is the SMILES notation for (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one?
The canonical SMILES for (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one is COC[C@@H]1CCCN1/N=C/[C@@H]1CCOC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one?
The InChIKey is RCGLAHHXXFZEDA-RQLMIGPGSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-23-14-17-8-5-10-21(17)20-13-16-9-11-24-19(22)18(16)12-15-6-3-2-4-7-15/h2-4,6-7,13,16-18H,5,8-12,14H2,1H3/b20-13+/t16-,17-,18-/m0/s1.
What are the key properties of (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one?
(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one is sourced from PubChem (CID 11012950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).