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

C21H30ClNO5Si — CID 90760467

IUPACmethyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
SMILESCCCC[Si](C)(C)OCC[C@@H](C(=O)OC)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C21H30ClNO5Si/c1-5-6-13-29(3,4)27-12-11-18(21(25)26-2)23-15-16(14-20(23)24)28-19-10-8-7-9-17(19)22/h7-10,14,18H,5-6,11-13,15H2,1-4H3/t18-/m0/s1
InChIKeyRNSKMXNNTQZQMC-SFHVURJKSA-N
MW440.01 g/mol
LogP4.40
Rot. Bonds11

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

methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate (PubChem CID 90760467) has the molecular formula C21H30ClNO5Si and a molecular weight of 440.01 g/mol. Its IUPAC name is methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
PubChem CID90760467
Molecular FormulaC21H30ClNO5Si
Molecular Weight440.01 g/mol
Exact Mass439.16
IUPAC Namemethyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
SMILESCCCC[Si](C)(C)OCC[C@@H](C(=O)OC)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C21H30ClNO5Si/c1-5-6-13-29(3,4)27-12-11-18(21(25)26-2)23-15-16(14-20(23)24)28-19-10-8-7-9-17(19)22/h7-10,14,18H,5-6,11-13,15H2,1-4H3/t18-/m0/s1
InChIKeyRNSKMXNNTQZQMC-SFHVURJKSA-N
XLogP4.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
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

(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 91131922
methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 66894526
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
CID 66894691
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
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863
(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
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide
CID 141246912
2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900087
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
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
CID 67504757
3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894847

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate?
The IUPAC name of methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate (CID 90760467) is methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate?
The canonical SMILES for methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate is CCCC[Si](C)(C)OCC[C@@H](C(=O)OC)N1CC(Oc2ccccc2Cl)=CC1=O.
What is the InChIKey of methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate?
The InChIKey is RNSKMXNNTQZQMC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30ClNO5Si/c1-5-6-13-29(3,4)27-12-11-18(21(25)26-2)23-15-16(14-20(23)24)28-19-10-8-7-9-17(19)22/h7-10,14,18H,5-6,11-13,15H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate?
methyl (2S)-4-[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, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate is sourced from PubChem (CID 90760467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).