dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate

C28H36N2O5 — CID 11005341

IUPACdimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C28H36N2O5/c1-20(2)23(25(26(31)33-3)27(32)34-4)19-29-30-18-12-17-24(30)28(35-5,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,19-20,23-25H,12,17-18H2,1-5H3/b29-19+/t23-,24-/m0/s1
InChIKeyHHAJJZJVUSOYNB-BIIZHJCYSA-N
MW480.61 g/mol
LogP4.26
Rot. Bonds10

About dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate

dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate (PubChem CID 11005341) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate
PubChem CID11005341
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Namedimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C28H36N2O5/c1-20(2)23(25(26(31)33-3)27(32)34-4)19-29-30-18-12-17-24(30)28(35-5,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,19-20,23-25H,12,17-18H2,1-5H3/b29-19+/t23-,24-/m0/s1
InChIKeyHHAJJZJVUSOYNB-BIIZHJCYSA-N
XLogP4.26
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.26
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-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate (CID 11005341) is dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate?
The InChIKey is HHAJJZJVUSOYNB-BIIZHJCYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-20(2)23(25(26(31)33-3)27(32)34-4)19-29-30-18-12-17-24(30)28(35-5,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,19-20,23-25H,12,17-18H2,1-5H3/b29-19+/t23-,24-/m0/s1.
What are the key properties of dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate?
dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate has a molecular weight of 480.61 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate is sourced from PubChem (CID 11005341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).