methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate

C18H23NO5 — CID 66893466

IUPACmethyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC(Oc2cccc(OC)c2)=CC1=O
InChIInChI=1S/C18H23NO5/c1-12(2)8-16(18(21)23-4)19-11-15(10-17(19)20)24-14-7-5-6-13(9-14)22-3/h5-7,9-10,12,16H,8,11H2,1-4H3/t16-/m0/s1
InChIKeyCLQKHIVGCMLZJE-INIZCTEOSA-N
MW333.38 g/mol
LogP2.39
Rot. Bonds7

About methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate

methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate (PubChem CID 66893466) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
PubChem CID66893466
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC(Oc2cccc(OC)c2)=CC1=O
InChIInChI=1S/C18H23NO5/c1-12(2)8-16(18(21)23-4)19-11-15(10-17(19)20)24-14-7-5-6-13(9-14)22-3/h5-7,9-10,12,16H,8,11H2,1-4H3/t16-/m0/s1
InChIKeyCLQKHIVGCMLZJE-INIZCTEOSA-N
XLogP2.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66895010
2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 67504552
methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
CID 66899367
(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900217
methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66895519
1-methoxy-3-(4-methylpentan-2-yloxy)benzene
CID 102109501
(2R)-N-(3-methoxyphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688682
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
CID 66894691
methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate
CID 70944914
methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate
CID 43689061
methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate
CID 171497217
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate (CID 66893466) is methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1CC(Oc2cccc(OC)c2)=CC1=O.
What is the InChIKey of methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate?
The InChIKey is CLQKHIVGCMLZJE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12(2)8-16(18(21)23-4)19-11-15(10-17(19)20)24-14-7-5-6-13(9-14)22-3/h5-7,9-10,12,16H,8,11H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate?
methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate has a molecular weight of 333.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate is sourced from PubChem (CID 66893466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).