methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate

C24H24N2O6 — CID 57167587

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CC(=O)OC)C1=O
InChIInChI=1S/C24H24N2O6/c1-30-22(27)12-19-11-20(26(24(19)29)14-23(28)31-2)15-32-21-9-7-18(8-10-21)17-5-3-16(13-25)4-6-17/h3-10,19-20H,11-12,14-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyFZUXJDNHNZTGIZ-PMACEKPBSA-N
MW436.46 g/mol
LogP2.56
Rot. Bonds8

About methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate (PubChem CID 57167587) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
PubChem CID57167587
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CC(=O)OC)C1=O
InChIInChI=1S/C24H24N2O6/c1-30-22(27)12-19-11-20(26(24(19)29)14-23(28)31-2)15-32-21-9-7-18(8-10-21)17-5-3-16(13-25)4-6-17/h3-10,19-20H,11-12,14-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyFZUXJDNHNZTGIZ-PMACEKPBSA-N
XLogP2.56
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate (CID 57167587) is methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CC(=O)OC)C1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is FZUXJDNHNZTGIZ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-30-22(27)12-19-11-20(26(24(19)29)14-23(28)31-2)15-32-21-9-7-18(8-10-21)17-5-3-16(13-25)4-6-17/h3-10,19-20H,11-12,14-15H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 436.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 57167587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).