methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate

C21H30ClNO5Si — CID 66894526

IUPACmethyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
SMILESCOC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C21H30ClNO5Si/c1-21(2,3)29(5,6)27-12-11-17(20(25)26-4)23-14-15(13-19(23)24)28-18-10-8-7-9-16(18)22/h7-10,13,17H,11-12,14H2,1-6H3/t17-/m0/s1
InChIKeyNHVYHEDLEFGFJJ-KRWDZBQOSA-N
MW440.01 g/mol
LogP4.40
Rot. Bonds8

About methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate

methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate (PubChem CID 66894526) has the molecular formula C21H30ClNO5Si and a molecular weight of 440.01 g/mol. Its IUPAC name is methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
PubChem CID66894526
Molecular FormulaC21H30ClNO5Si
Molecular Weight440.01 g/mol
Exact Mass439.16
IUPAC Namemethyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
SMILESCOC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C21H30ClNO5Si/c1-21(2,3)29(5,6)27-12-11-17(20(25)26-4)23-14-15(13-19(23)24)28-18-10-8-7-9-16(18)22/h7-10,13,17H,11-12,14H2,1-6H3/t17-/m0/s1
InChIKeyNHVYHEDLEFGFJJ-KRWDZBQOSA-N
XLogP4.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 90760467
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
CID 66894691
(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 91131922
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
CID 66894953
methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66895519
(4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide
CID 143878691
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyanilino)pentanoate
CID 11783543
3-(2-chlorophenoxy)-1-[(3S)-1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one
CID 160690807
tert-butyl-[3-(2-chlorophenoxy)propoxy]-dimethylsilane;carbon dioxide
CID 162028338
2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900087
calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)
CID 141246937

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate?
The IUPAC name of methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate (CID 66894526) is methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate?
The canonical SMILES for methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate is COC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)N1CC(Oc2ccccc2Cl)=CC1=O.
What is the InChIKey of methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate?
The InChIKey is NHVYHEDLEFGFJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30ClNO5Si/c1-21(2,3)29(5,6)27-12-11-17(20(25)26-4)23-14-15(13-19(23)24)28-18-10-8-7-9-16(18)22/h7-10,13,17H,11-12,14H2,1-6H3/t17-/m0/s1.
What are the key properties of methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate?
methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate has a molecular weight of 440.01 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate is sourced from PubChem (CID 66894526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).