dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate

C31H34N2O5 — CID 177483767

IUPACdimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O5/c1-36-30(34)28(31(35)37-2)27(23-13-6-3-7-14-23)21-32-33-20-12-19-26(33)22-38-29(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18,21,26-29H,12,19-20,22H2,1-2H3/b32-21+/t26-,27+/m0/s1
InChIKeyPQNGZJDOQWGZLE-IFXMDIOWSA-N
MW514.62 g/mol
LogP4.99
Rot. Bonds11

About dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate

dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate (PubChem CID 177483767) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate
PubChem CID177483767
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Namedimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O5/c1-36-30(34)28(31(35)37-2)27(23-13-6-3-7-14-23)21-32-33-20-12-19-26(33)22-38-29(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18,21,26-29H,12,19-20,22H2,1-2H3/b32-21+/t26-,27+/m0/s1
InChIKeyPQNGZJDOQWGZLE-IFXMDIOWSA-N
XLogP4.99
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate (CID 177483767) is dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate?
The InChIKey is PQNGZJDOQWGZLE-IFXMDIOWSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-36-30(34)28(31(35)37-2)27(23-13-6-3-7-14-23)21-32-33-20-12-19-26(33)22-38-29(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18,21,26-29H,12,19-20,22H2,1-2H3/b32-21+/t26-,27+/m0/s1.
What are the key properties of dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate?
dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate has a molecular weight of 514.62 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate is sourced from PubChem (CID 177483767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).