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

C22H32N2O4 — CID 10949120

IUPACmethyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate
SMILESCOC[C@@H]1CCCN1/N=C1/OCCCC[C@H]1[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C22H32N2O4/c1-26-16-18-11-8-13-24(18)23-22-19(12-6-7-14-28-22)20(15-21(25)27-2)17-9-4-3-5-10-17/h3-5,9-10,18-20H,6-8,11-16H2,1-2H3/b23-22+/t18-,19-,20-/m0/s1
InChIKeyNWHOZNVZKHZOKW-UPMKSEMOSA-N
MW388.51 g/mol
LogP3.57
Rot. Bonds7

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

methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate (PubChem CID 10949120) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate
PubChem CID10949120
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate
SMILESCOC[C@@H]1CCCN1/N=C1/OCCCC[C@H]1[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C22H32N2O4/c1-26-16-18-11-8-13-24(18)23-22-19(12-6-7-14-28-22)20(15-21(25)27-2)17-9-4-3-5-10-17/h3-5,9-10,18-20H,6-8,11-16H2,1-2H3/b23-22+/t18-,19-,20-/m0/s1
InChIKeyNWHOZNVZKHZOKW-UPMKSEMOSA-N
XLogP3.57
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.57
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]oxepan-2-imine
CID 15207827
Nwhoznvzkhzokw-dpsurebmsa-
CID 21669349

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate (CID 10949120) is methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate is COC[C@@H]1CCCN1/N=C1/OCCCC[C@H]1[C@@H](CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate?
The InChIKey is NWHOZNVZKHZOKW-UPMKSEMOSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-26-16-18-11-8-13-24(18)23-22-19(12-6-7-14-28-22)20(15-21(25)27-2)17-9-4-3-5-10-17/h3-5,9-10,18-20H,6-8,11-16H2,1-2H3/b23-22+/t18-,19-,20-/m0/s1.
What are the key properties of methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate?
methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate has a molecular weight of 388.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 10949120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).