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

C21H27NO5 — CID 66895519

IUPACmethyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)N1CC(Oc2ccccc2OC)=CC1=O
InChIInChI=1S/C21H27NO5/c1-25-18-10-6-7-11-19(18)27-16-13-20(23)22(14-16)17(21(24)26-2)12-15-8-4-3-5-9-15/h6-7,10-11,13,15,17H,3-5,8-9,12,14H2,1-2H3/t17-/m0/s1
InChIKeyDIHPPGKDQFNXIO-KRWDZBQOSA-N
MW373.45 g/mol
LogP3.31
Rot. Bonds7

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

methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate (PubChem CID 66895519) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
PubChem CID66895519
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namemethyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)N1CC(Oc2ccccc2OC)=CC1=O
InChIInChI=1S/C21H27NO5/c1-25-18-10-6-7-11-19(18)27-16-13-20(23)22(14-16)17(21(24)26-2)12-15-8-4-3-5-9-15/h6-7,10-11,13,15,17H,3-5,8-9,12,14H2,1-2H3/t17-/m0/s1
InChIKeyDIHPPGKDQFNXIO-KRWDZBQOSA-N
XLogP3.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894847
methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66895010
methyl 3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894200
methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894199
N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide
CID 143878609
3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-(1-propylpyrazol-3-yl)propanamide
CID 67504582
3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid
CID 67504637
3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894716
2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
CID 66894384
1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one
CID 67490383
(2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
CID 143878550
3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894686

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate (CID 66895519) is methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate is COC(=O)[C@H](CC1CCCCC1)N1CC(Oc2ccccc2OC)=CC1=O.
What is the InChIKey of methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?
The InChIKey is DIHPPGKDQFNXIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27NO5/c1-25-18-10-6-7-11-19(18)27-16-13-20(23)22(14-16)17(21(24)26-2)12-15-8-4-3-5-9-15/h6-7,10-11,13,15,17H,3-5,8-9,12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?
methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate has a molecular weight of 373.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate is sourced from PubChem (CID 66895519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).