methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate

C21H30N2O4 — CID 15445989

IUPACmethyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate
SMILESCOC[C@@H]1CCCN1/N=C1\OCCC[C@H]1[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-25-15-17-10-6-12-23(17)22-21-18(11-7-13-27-21)19(14-20(24)26-2)16-8-4-3-5-9-16/h3-5,8-9,17-19H,6-7,10-15H2,1-2H3/b22-21-/t17-,18-,19-/m0/s1
InChIKeyYSONMWLLZIRRRT-HBJNDGDISA-N
MW374.48 g/mol
LogP3.18
Rot. Bonds7

About methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate

methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate (PubChem CID 15445989) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate
PubChem CID15445989
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate
SMILESCOC[C@@H]1CCCN1/N=C1\OCCC[C@H]1[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-25-15-17-10-6-12-23(17)22-21-18(11-7-13-27-21)19(14-20(24)26-2)16-8-4-3-5-9-16/h3-5,8-9,17-19H,6-7,10-15H2,1-2H3/b22-21-/t17-,18-,19-/m0/s1
InChIKeyYSONMWLLZIRRRT-HBJNDGDISA-N
XLogP3.18
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(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
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
Nwhoznvzkhzokw-dpsurebmsa-
CID 21669349

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate (CID 15445989) is methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate is COC[C@@H]1CCCN1/N=C1\OCCC[C@H]1[C@@H](CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate?
The InChIKey is YSONMWLLZIRRRT-HBJNDGDISA-N. The full InChI is InChI=1S/C21H30N2O4/c1-25-15-17-10-6-12-23(17)22-21-18(11-7-13-27-21)19(14-20(24)26-2)16-8-4-3-5-9-16/h3-5,8-9,17-19H,6-7,10-15H2,1-2H3/b22-21-/t17-,18-,19-/m0/s1.
What are the key properties of methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate?
methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate has a molecular weight of 374.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 15445989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).