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

C22H32N2O4 — CID 15445991

IUPACmethyl (3R)-3-[(2Z,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-WTUOSOBPSA-N
MW388.51 g/mol
LogP3.57
Rot. Bonds7

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

methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate (PubChem CID 15445991) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate
PubChem CID15445991
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl (3R)-3-[(2Z,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-WTUOSOBPSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate (CID 15445991) is methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[(2Z,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-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate?
The InChIKey is NWHOZNVZKHZOKW-WTUOSOBPSA-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-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate?
methyl (3R)-3-[(2Z,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-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 15445991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).