methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate

C29H27NO5 — CID 10885174

IUPACmethyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO5/c1-34-28(33)20-19-27(32)30-25(17-18-26(30)31)21-35-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,25H,17-18,21H2,1H3/b20-19+/t25-/m0/s1
InChIKeyRILSSWOZIMSTNV-LEMPSFLLSA-N
MW469.54 g/mol
LogP4.24
Rot. Bonds8

About methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate

methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate (PubChem CID 10885174) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate
PubChem CID10885174
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namemethyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO5/c1-34-28(33)20-19-27(32)30-25(17-18-26(30)31)21-35-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,25H,17-18,21H2,1H3/b20-19+/t25-/m0/s1
InChIKeyRILSSWOZIMSTNV-LEMPSFLLSA-N
XLogP4.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
(S)-(+)-5-(Trityloxymethyl)-2-pyrrolidinone
CID 2733644
Z-Pyr-OtBu
CID 10615573
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
(5S)-1-[(E)-but-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 9979851
(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10906067
(4S)-3-[(2S)-3-methyl-2-phenylmethoxybut-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893992
benzyl N-benzyloxycarbonylpyroglutamate
CID 10641769
(4S)-5,5-diphenyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10927791

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate (CID 10885174) is methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate is COC(=O)/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate?
The InChIKey is RILSSWOZIMSTNV-LEMPSFLLSA-N. The full InChI is InChI=1S/C29H27NO5/c1-34-28(33)20-19-27(32)30-25(17-18-26(30)31)21-35-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,25H,17-18,21H2,1H3/b20-19+/t25-/m0/s1.
What are the key properties of methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate?
methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate has a molecular weight of 469.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate is sourced from PubChem (CID 10885174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).