methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate

C21H32N2O3 — CID 134877007

IUPACmethyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate
SMILESCOC[C@@H]1CCCN1/N=C/[C@@H](C)[C@H](CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H32N2O3/c1-17(15-22-23-13-7-10-20(23)16-25-2)19(11-12-21(24)26-3)14-18-8-5-4-6-9-18/h4-6,8-9,15,17,19-20H,7,10-14,16H2,1-3H3/b22-15+/t17-,19-,20+/m1/s1
InChIKeyDLWVAZQPWXUGJT-WRPJBAGHSA-N
MW360.50 g/mol
LogP3.53
Rot. Bonds10

About methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate

methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate (PubChem CID 134877007) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate
PubChem CID134877007
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Namemethyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate
SMILESCOC[C@@H]1CCCN1/N=C/[C@@H](C)[C@H](CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H32N2O3/c1-17(15-22-23-13-7-10-20(23)16-25-2)19(11-12-21(24)26-3)14-18-8-5-4-6-9-18/h4-6,8-9,15,17,19-20H,7,10-14,16H2,1-3H3/b22-15+/t17-,19-,20+/m1/s1
InChIKeyDLWVAZQPWXUGJT-WRPJBAGHSA-N
XLogP3.53
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate with MolForge

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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
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-imine
CID 10868593
(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
CID 11012950
(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 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 13153346
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 13329770
methyl (3R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-phenylpentanoate
CID 13804175
(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
CID 14641138
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
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

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate?
The IUPAC name of methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate (CID 134877007) is methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate.
What is the SMILES notation for methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate?
The canonical SMILES for methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate is COC[C@@H]1CCCN1/N=C/[C@@H](C)[C@H](CCC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate?
The InChIKey is DLWVAZQPWXUGJT-WRPJBAGHSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-17(15-22-23-13-7-10-20(23)16-25-2)19(11-12-21(24)26-3)14-18-8-5-4-6-9-18/h4-6,8-9,15,17,19-20H,7,10-14,16H2,1-3H3/b22-15+/t17-,19-,20+/m1/s1.
What are the key properties of methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate?
methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate has a molecular weight of 360.50 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate is sourced from PubChem (CID 134877007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).